3-[(E)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
Formula:C23H15N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(E)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(E)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile |
| MolecularFormula | C23H15N3O3 |
| Smiles | N#C/C(/c1cc(C#N)ccc1)=C/c(cccc1)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C23H15N3O3/c24-14-18-4-3-6-19(12-18)21(15-25)13-20-5-1-2-7-23(20)29-16-17-8-10-22(11-9-17)26(27)28/h1-13H,16H2 |
| InChIK | AHCNDRDZYDYKMQ-UHFFFAOYSA-N |
| TotalMolweight | 381.39 |
| Molweight | 381.39 |
| MonoisotopicMass | 381.111342 |
| CLogP | 3.5947 |
| CLogS | -6.203 |
| H Acceptors | 6 |
| TotalSurfaceArea | 308.34 |
| Relative PSA | 0.21904 |
| PolarSurfaceArea | 102.63 |
| Druglikeness | -10.331 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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