Chemical : Potassium 4-hydroxy-7-((4-(((2-methoxyethoxy)carbonyl)amino)phenyl)amino)naphthalene-2-sulphonate
Casrn : 94086-85-8 |
MolName : Potassium 4-hydroxy-7-((4-(((2-methoxyethoxy)carbonyl)amino)phenyl)amino)naphthalene-2-sulphonate |
MolecularFormula : K.C20H19N2O7S |
Smiles : COCCOC(Nc(cc1)ccc1Nc1ccc2c(O)cc(S([O-])(=O)=O)cc2c1)=O.[K+] |
InChI : InChI=1S/C20H20N2O7S.K/c1-28-8-9-29-20(24)22-15-4-2-14(3-5-15)21-16-6-7-18-13(10-16)11-17(12-19(18)23)30(25,26)27;/h2-7,10-12,21,23H,8-9H2,1H3,(H,22,24)(H,25,26,27);/q;+1/p-1 |
InChIK : WWSXUNHFFFGEME-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8e98b1acb69df88c |
TotalMolweight : 470.542 |
Molweight : 431.444 |
MonoisotopicMass : 431.091298 |
CLogP : 0.3762 |
CLogS : -3.688 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 310.53 |
Relative PSA : 0.36042 |
PolarSurfaceArea : 145.4 |
Druglikeness : -22.248 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.63333 |
Molecula Flexibility : 0.55061 |
Molecular Complexity : 0.80899 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - Potassium 4-hydroxy-7-((4-(((2-methoxyethoxy)carbonyl)amino)phenyl)amino)naphthalene-2-sulphonate
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