(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
Formula:C23H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C23H16N4O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cccc(OCc(cc2)ccc2[N+]([O-])=O)c1 |
| InChI | InChI=1S/C23H16N4O3/c24-14-18(23-25-21-6-1-2-7-22(21)26-23)12-17-4-3-5-20(13-17)30-15-16-8-10-19(11-9-16)27(28)29/h1-13H,15H2,(H,25,26) |
| InChIK | IANFGIQBIXIETQ-UHFFFAOYSA-N |
| TotalMolweight | 396.405 |
| Molweight | 396.405 |
| MonoisotopicMass | 396.122241 |
| CLogP | 3.0778 |
| CLogS | -4.925 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.56 |
| Relative PSA | 0.25501 |
| PolarSurfaceArea | 107.52 |
| Druglikeness | -9.0532 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
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