(Z)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
Formula:C16H10N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H10N4O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C/c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H10N4O2/c17-10-12(9-11-5-7-13(8-6-11)20(21)22)16-18-14-3-1-2-4-15(14)19-16/h1-9H,(H,18,19) |
| InChIK | ZTVALRSSNNLXKO-UHFFFAOYSA-N |
| TotalMolweight | 290.281 |
| Molweight | 290.281 |
| MonoisotopicMass | 290.080376 |
| CLogP | 1.7297 |
| CLogS | -3.584 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.04 |
| Relative PSA | 0.30499 |
| PolarSurfaceArea | 98.29 |
| Druglikeness | -8.9328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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