(Z)-3-[4-(dibenzylamino)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
Formula:C29H23N3O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(Z)-3-[4-(dibenzylamino)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (Z)-3-[4-(dibenzylamino)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C29H23N3O2 |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C\c(cc1)ccc1N(Cc1ccccc1)Cc1ccccc1 |
| InChI | InChI=1S/C29H23N3O2/c30-20-27(26-13-17-29(18-14-26)32(33)34)19-23-11-15-28(16-12-23)31(21-24-7-3-1-4-8-24)22-25-9-5-2-6-10-25/h1-19H,21-22H2 |
| InChIK | MCQCLOJFJSOFFB-UHFFFAOYSA-N |
| TotalMolweight | 445.521 |
| Molweight | 445.521 |
| MonoisotopicMass | 445.179027 |
| CLogP | 5.1436 |
| CLogS | -6.771 |
| H Acceptors | 5 |
| TotalSurfaceArea | 360.45 |
| Relative PSA | 0.13186 |
| PolarSurfaceArea | 72.85 |
| Druglikeness | -7.2553 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 13 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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