(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
Formula:C17H10N3OBrF2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C17H10N3OBrF2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc(cc1)Br)c1OC(F)F |
| InChI | InChI=1S/C17H10BrF2N3O/c18-12-5-6-15(24-17(19)20)10(8-12)7-11(9-21)16-22-13-3-1-2-4-14(13)23-16/h1-8,17H,(H,22,23) |
| InChIK | AGGDAAKCOCHGSM-UHFFFAOYSA-N |
| TotalMolweight | 390.186 |
| Molweight | 390.186 |
| MonoisotopicMass | 388.997529 |
| CLogP | 3.7163 |
| CLogS | -4.58 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 256.2 |
| Relative PSA | 0.18938 |
| PolarSurfaceArea | 61.7 |
| Druglikeness | -8.3162 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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