(E)-2-(1H-benzimidazol-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
Formula:C17H12N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C17H12N4O2 |
| Smiles | Cc(ccc(/C=C(/c1nc(cccc2)c2[nH]1)\C#N)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C17H12N4O2/c1-11-6-7-12(9-16(11)21(22)23)8-13(10-18)17-19-14-4-2-3-5-15(14)20-17/h2-9H,1H3,(H,19,20) |
| InChIK | YOURQKOXZCMLIF-UHFFFAOYSA-N |
| TotalMolweight | 304.308 |
| Molweight | 304.308 |
| MonoisotopicMass | 304.096026 |
| CLogP | 2.0736 |
| CLogS | -3.928 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 238.3 |
| Relative PSA | 0.2893 |
| PolarSurfaceArea | 98.29 |
| Druglikeness | -8.9525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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