(E)-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid
Formula:C14H10N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid |
| MolecularFormula | C14H10N2O4S |
| Smiles | [O-][N+](c(cc(/C=C/C(O)=O)cc1)c1Sc1ncccc1)=O |
| InChI | InChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18) |
| InChIK | NXEAFENRUYAQEV-UHFFFAOYSA-N |
| TotalMolweight | 302.309 |
| Molweight | 302.309 |
| MonoisotopicMass | 302.036128 |
| CLogP | 1.4699 |
| CLogS | -3.213 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 223.54 |
| Relative PSA | 0.38033 |
| PolarSurfaceArea | 121.31 |
| Druglikeness | -4.2714 |
| 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 | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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