Chemical : Benzenesulfonic acid, 4-[4-[5-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, potassium salt (1:2)
Casrn : 72796-93-1 |
MolName : Benzenesulfonic acid, 4-[4-[5-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, potassium salt (1:2) |
MolecularFormula : K.K.C25H20N4O8S2 |
Smiles : CC(C(C=CC=CC=C(C(C)=NN1c(cc2)ccc2S([O-])(=O)=O)C1=O)C1=O)=NN1c(cc1)ccc1S([O-])(=O)=O.[K+].[K+] |
InChI : InChI=1S/C25H22N4O8S2.2K/c1-16-22(24(30)28(26-16)18-8-12-20(13-9-18)38(32,33)34)6-4-3-5-7-23-17(2)27-29(25(23)31)19-10-14-21(15-11-19)39(35,36)37;;/h3-15,22H,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/t22-;;/m0../s1 |
InChIK : CJGYNJHKDVGVLW-IKXQUJFKSA-L |
CanonicalSyTyLFy : 8f9e468f5cc10f04 |
TotalMolweight : 646.782 |
Molweight : 568.586 |
MonoisotopicMass : 568.072256 |
CLogP : -2.0845 |
CLogS : -1.264 |
H Acceptors : 12 |
TotalSurfaceArea : 395.01 |
Relative PSA : 0.35928 |
PolarSurfaceArea : 196.5 |
Druglikeness : -7.3861 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.58974 |
Molecula Flexibility : 0.3356 |
Molecular Complexity : 0.88809 |
Fragments : 3 |
Non HAtoms : 39 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
2 Click to Load Molecule - Benzenesulfonic acid, 4-[4-[5-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, potassium salt (1:2)
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