(E)-2-cyano-N-cyclohexyl-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
Formula:C23H23N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-cyclohexyl-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-cyclohexyl-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide |
| MolecularFormula | C23H23N3O4 |
| Smiles | N#C/C(/C(NC1CCCCC1)=O)=C\c1cccc(OCc(cc2)ccc2[N+]([O-])=O)c1 |
| InChI | InChI=1S/C23H23N3O4/c24-15-19(23(27)25-20-6-2-1-3-7-20)13-18-5-4-8-22(14-18)30-16-17-9-11-21(12-10-17)26(28)29/h4-5,8-14,20H,1-3,6-7,16H2,(H,25,27) |
| InChIK | DCXASBXJJWGTJY-UHFFFAOYSA-N |
| TotalMolweight | 405.453 |
| Molweight | 405.453 |
| MonoisotopicMass | 405.168857 |
| CLogP | 3.2618 |
| CLogS | -5.638 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.88 |
| Relative PSA | 0.24231 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -10.987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-cyclohexyl-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide | 2 - (E)-2-cyano-N-cyclohexyl-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
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