(2R)-2-(1H-benzimidazol-2-yl)-4-(4-chlorophenoxy)-3-oxobutanenitrile
Formula:C17H12N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-2-(1H-benzimidazol-2-yl)-4-(4-chlorophenoxy)-3-oxobutanenitrile is a drug-like molecule.
| MolName | (2R)-2-(1H-benzimidazol-2-yl)-4-(4-chlorophenoxy)-3-oxobutanenitrile |
| MolecularFormula | C17H12N3O2Cl |
| Smiles | N#C[C@@H](C(COc(cc1)ccc1Cl)=O)c1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C17H12ClN3O2/c18-11-5-7-12(8-6-11)23-10-16(22)13(9-19)17-20-14-3-1-2-4-15(14)21-17/h1-8,13H,10H2,(H,20,21)/t13-/m0/s1 |
| InChIK | ZEXBXSOJOQEMSQ-ZDUSSCGKSA-N |
| TotalMolweight | 325.754 |
| Molweight | 325.754 |
| MonoisotopicMass | 325.061804 |
| CLogP | 2.6074 |
| CLogS | -3.738 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 247.09 |
| Relative PSA | 0.24914 |
| PolarSurfaceArea | 78.77 |
| Druglikeness | -2.5455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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