(Z)-2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile
Formula:C19H12N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-prop-2-ynoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C19H12N4O3 |
| Smiles | C#CCOc(cc1)c(/C=C(\c2nc(cccc3)c3[nH]2)/C#N)cc1[N+]([O-])=O |
| InChI | InChI=1S/C19H12N4O3/c1-2-9-26-18-8-7-15(23(24)25)11-13(18)10-14(12-20)19-21-16-5-3-4-6-17(16)22-19/h1,3-8,10-11H,9H2,(H,21,22) |
| InChIK | DIKYRYNZQSGOQF-UHFFFAOYSA-N |
| TotalMolweight | 344.329 |
| Molweight | 344.329 |
| MonoisotopicMass | 344.090941 |
| CLogP | 1.6869 |
| CLogS | -4.226 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 273.61 |
| Relative PSA | 0.28851 |
| PolarSurfaceArea | 107.52 |
| Druglikeness | -8.9589 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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