2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]acetic acid
Formula:C18H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]acetic acid |
| MolecularFormula | C18H13N3O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cccc1)c1OCC(O)=O |
| InChI | InChI=1S/C18H13N3O3/c19-10-13(18-20-14-6-2-3-7-15(14)21-18)9-12-5-1-4-8-16(12)24-11-17(22)23/h1-9H,11H2,(H,20,21)(H,22,23) |
| InChIK | GCFUPKXQYKBDFB-UHFFFAOYSA-N |
| TotalMolweight | 319.319 |
| Molweight | 319.319 |
| MonoisotopicMass | 319.095692 |
| CLogP | 1.7113 |
| CLogS | -2.917 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 250.23 |
| Relative PSA | 0.29837 |
| PolarSurfaceArea | 99 |
| Druglikeness | -3.271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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