(E)-2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
Formula:C16H9N4O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N4O2F |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc(cc1)[N+]([O-])=O)c1F |
| InChI | InChI=1S/C16H9FN4O2/c17-13-6-5-12(21(22)23)8-10(13)7-11(9-18)16-19-14-3-1-2-4-15(14)20-16/h1-8H,(H,19,20) |
| InChIK | ARXFSECDKMXHTC-UHFFFAOYSA-N |
| TotalMolweight | 308.271 |
| Molweight | 308.271 |
| MonoisotopicMass | 308.070954 |
| CLogP | 1.8305 |
| CLogS | -3.898 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 232.39 |
| Relative PSA | 0.29666 |
| PolarSurfaceArea | 98.29 |
| Druglikeness | -10.273 |
| 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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