(E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
Formula:C27H24N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C27H24N4O4 |
| Smiles | N#C/C(/C(N(CC1)CCN1c1ccccc1)=O)=C\c(cc1)ccc1OCc1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C27H24N4O4/c28-19-23(27(32)30-15-13-29(14-16-30)24-6-2-1-3-7-24)17-21-9-11-26(12-10-21)35-20-22-5-4-8-25(18-22)31(33)34/h1-12,17-18H,13-16,20H2 |
| InChIK | HZDQVDDZFNICLH-UHFFFAOYSA-N |
| TotalMolweight | 468.512 |
| Molweight | 468.512 |
| MonoisotopicMass | 468.179756 |
| CLogP | 3.5462 |
| CLogS | -5.116 |
| H Acceptors | 8 |
| TotalSurfaceArea | 366.52 |
| Relative PSA | 0.20223 |
| PolarSurfaceArea | 102.39 |
| Druglikeness | -2.1736 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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