(E)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
Formula:C15H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C15H15N3O4 |
| Smiles | N#C/C(/C(NC1CCCC1)=O)=C\c(cc1)cc([N+]([O-])=O)c1O |
| InChI | InChI=1S/C15H15N3O4/c16-9-11(15(20)17-12-3-1-2-4-12)7-10-5-6-14(19)13(8-10)18(21)22/h5-8,12,19H,1-4H2,(H,17,20) |
| InChIK | ZHYOBTANKZPWGJ-UHFFFAOYSA-N |
| TotalMolweight | 301.301 |
| Molweight | 301.301 |
| MonoisotopicMass | 301.106257 |
| CLogP | 1.226 |
| CLogS | -3.731 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 232.95 |
| Relative PSA | 0.3502 |
| PolarSurfaceArea | 118.94 |
| Druglikeness | -8.5531 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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