(E)-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]prop-2-enoic acid
Formula:C14H11NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]prop-2-enoic acid |
| MolecularFormula | C14H11NO5S |
| Smiles | [O-][N+](c(cc(/C=C/C(O)=O)cc1)c1SCc1ccco1)=O |
| InChI | InChI=1S/C14H11NO5S/c16-14(17)6-4-10-3-5-13(12(8-10)15(18)19)21-9-11-2-1-7-20-11/h1-8H,9H2,(H,16,17) |
| InChIK | JPQIVIGREVBIFV-UHFFFAOYSA-N |
| TotalMolweight | 305.309 |
| Molweight | 305.309 |
| MonoisotopicMass | 305.035794 |
| CLogP | 1.7024 |
| CLogS | -4.57 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 228.23 |
| Relative PSA | 0.38628 |
| PolarSurfaceArea | 121.56 |
| Druglikeness | -3.9571 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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