(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile
Formula:C16H9N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N4O2Cl |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)cc([N+]([O-])=O)c1Cl |
| InChI | InChI=1S/C16H9ClN4O2/c17-12-6-5-10(8-15(12)21(22)23)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8H,(H,19,20) |
| InChIK | QYNUECKCQQWOPT-UHFFFAOYSA-N |
| TotalMolweight | 324.726 |
| Molweight | 324.726 |
| MonoisotopicMass | 324.041403 |
| CLogP | 2.3357 |
| CLogS | -4.32 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 241.46 |
| Relative PSA | 0.28551 |
| PolarSurfaceArea | 98.29 |
| Druglikeness | -8.8339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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