2-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-4-nitrophenolate
Formula:C15H8N2O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-4-nitrophenolate |
| MolecularFormula | C15H8N2O5ClS |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\c(cc(cc1)[N+]([O-])=O)c1[O-] |
| InChI | InChI=1S/C15H9ClN2O5S/c16-11-1-4-13(5-2-11)24(22,23)14(9-17)8-10-7-12(18(20)21)3-6-15(10)19/h1-8,19H/p-1 |
| InChIK | OPBRXJTUNNFUKF-UHFFFAOYSA-M |
| TotalMolweight | 363.757 |
| Molweight | 363.757 |
| MonoisotopicMass | 362.984245 |
| CLogP | 0.1702 |
| CLogS | -5.143 |
| H Acceptors | 7 |
| TotalSurfaceArea | 254.64 |
| Relative PSA | 0.34103 |
| PolarSurfaceArea | 135.19 |
| Druglikeness | -10.268 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-4-nitrophenolate | 2 - 2-[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]-4-nitrophenolate
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