3-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid
Formula:C21H14N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H14N4O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cccn1-c1cccc(C(O)=O)c1 |
| InChI | InChI=1S/C21H14N4O2/c22-13-15(20-23-18-8-1-2-9-19(18)24-20)12-17-7-4-10-25(17)16-6-3-5-14(11-16)21(26)27/h1-12H,(H,23,24)(H,26,27) |
| InChIK | VNBNMSFRDWKGTA-UHFFFAOYSA-N |
| TotalMolweight | 354.368 |
| Molweight | 354.368 |
| MonoisotopicMass | 354.111676 |
| CLogP | 2.3753 |
| CLogS | -5.474 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 275.43 |
| Relative PSA | 0.2597 |
| PolarSurfaceArea | 94.7 |
| Druglikeness | -2.5945 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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