Chemical : Benzenesulfonic acid, 4-chloro-3-[2-[1-(4-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1)
Casrn : 74592-97-5 |
MolName : Benzenesulfonic acid, 4-chloro-3-[2-[1-(4-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1) |
MolecularFormula : K.C16H11N4O4Cl2S |
Smiles : CC(C(C1=O)N=Nc(cc(cc2)S([O-])(=O)=O)c2Cl)=NN1c(cc1)ccc1Cl.[K+] |
InChI : InChI=1S/C16H12Cl2N4O4S.K/c1-9-15(16(23)22(21-9)11-4-2-10(17)3-5-11)20-19-14-8-12(27(24,25)26)6-7-13(14)18;/h2-8,15H,1H3,(H,24,25,26);/q;+1/p-1/t15-;/m0./s1 |
InChIK : JAKNWUSKAIUXMD-RSAXXLAASA-M |
CanonicalSyTyLFy : 7a10bb3f3885ced6 |
TotalMolweight : 465.357 |
Molweight : 426.259 |
MonoisotopicMass : 424.987805 |
CLogP : 0.862 |
CLogS : -3.842 |
H Acceptors : 8 |
TotalSurfaceArea : 285.27 |
Relative PSA : 0.32944 |
PolarSurfaceArea : 122.97 |
Druglikeness : -7.2954 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.55556 |
Molecula Flexibility : 0.42501 |
Molecular Complexity : 0.81905 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
2 Click to Load Molecule - Benzenesulfonic acid, 4-chloro-3-[2-[1-(4-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1)
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