(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)prop-2-enenitrile
Formula:C16H10N3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(2-bromophenyl)prop-2-enenitrile |
| MolecularFormula | C16H10N3Br |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cccc1)c1Br |
| InChI | InChI=1S/C16H10BrN3/c17-13-6-2-1-5-11(13)9-12(10-18)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20) |
| InChIK | MNRGQKYZTGBLTQ-UHFFFAOYSA-N |
| TotalMolweight | 324.18 |
| Molweight | 324.18 |
| MonoisotopicMass | 323.005808 |
| CLogP | 3.5469 |
| CLogS | -3.958 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 221 |
| Relative PSA | 0.1743 |
| PolarSurfaceArea | 52.47 |
| Druglikeness | -5.6025 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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