(E)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
Formula:C16H13NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid |
| MolecularFormula | C16H13NO4S |
| Smiles | [O-][N+](c(cc1)cc(/C=C/C(O)=O)c1SCc1ccccc1)=O |
| InChI | InChI=1S/C16H13NO4S/c18-16(19)9-6-13-10-14(17(20)21)7-8-15(13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19) |
| InChIK | ZOZYHXSZUARONA-UHFFFAOYSA-N |
| TotalMolweight | 315.348 |
| Molweight | 315.348 |
| MonoisotopicMass | 315.056529 |
| CLogP | 2.5137 |
| CLogS | -4.888 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.54 |
| Relative PSA | 0.31043 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | -4.3076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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