(E)-3-(4-cyclohexylsulfanyl-3-nitrophenyl)prop-2-enoic acid
Formula:C15H17NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-cyclohexylsulfanyl-3-nitrophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(4-cyclohexylsulfanyl-3-nitrophenyl)prop-2-enoic acid |
| MolecularFormula | C15H17NO4S |
| Smiles | [O-][N+](c(cc(/C=C/C(O)=O)cc1)c1SC1CCCCC1)=O |
| InChI | InChI=1S/C15H17NO4S/c17-15(18)9-7-11-6-8-14(13(10-11)16(19)20)21-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,17,18) |
| InChIK | QIFPTCPXTUSAHG-UHFFFAOYSA-N |
| TotalMolweight | 307.369 |
| Molweight | 307.369 |
| MonoisotopicMass | 307.087829 |
| CLogP | 2.657 |
| CLogS | -4.631 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 232.82 |
| Relative PSA | 0.31806 |
| PolarSurfaceArea | 108.42 |
| Druglikeness | -7.709 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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