4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzoic acid
Formula:C17H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzoic acid |
| MolecularFormula | C17H11N3O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C17H11N3O2/c18-10-13(9-11-5-7-12(8-6-11)17(21)22)16-19-14-3-1-2-4-15(14)20-16/h1-9H,(H,19,20)(H,21,22) |
| InChIK | CJFLKEBFPOGCOG-UHFFFAOYSA-N |
| TotalMolweight | 289.293 |
| Molweight | 289.293 |
| MonoisotopicMass | 289.085127 |
| CLogP | 2.1364 |
| CLogS | -3.137 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 226.47 |
| Relative PSA | 0.28551 |
| PolarSurfaceArea | 89.77 |
| Druglikeness | -3.6994 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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