(E)-2-(1H-benzimidazol-2-yl)-3-(2,6-dichloro-3-nitrophenyl)prop-2-enenitrile
Formula:C16H8N4O2Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(2,6-dichloro-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(2,6-dichloro-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N4O2Cl2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(c(Cl)c(cc1)[N+]([O-])=O)c1Cl |
| InChI | InChI=1S/C16H8Cl2N4O2/c17-11-5-6-14(22(23)24)15(18)10(11)7-9(8-19)16-20-12-3-1-2-4-13(12)21-16/h1-7H,(H,20,21) |
| InChIK | FRTPFWRIKHXQMS-UHFFFAOYSA-N |
| TotalMolweight | 359.172 |
| Molweight | 359.172 |
| MonoisotopicMass | 358.00243 |
| CLogP | 2.9417 |
| CLogS | -5.056 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 256.88 |
| Relative PSA | 0.26837 |
| PolarSurfaceArea | 98.29 |
| Druglikeness | -8.8339 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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