(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid
Formula:C15H10NO4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enoic acid |
| MolecularFormula | C15H10NO4ClS |
| Smiles | [O-][N+](c(cc1)cc(/C=C\C(O)=O)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C15H10ClNO4S/c16-11-2-5-13(6-3-11)22-14-7-4-12(17(20)21)9-10(14)1-8-15(18)19/h1-9H,(H,18,19) |
| InChIK | OINFIUBIQMIRLK-UHFFFAOYSA-N |
| TotalMolweight | 335.766 |
| Molweight | 335.766 |
| MonoisotopicMass | 335.001906 |
| CLogP | 2.9794 |
| CLogS | -4.981 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 240.2 |
| Relative PSA | 0.30828 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | -4.3439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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