(Z)-3-(5-cyano-2-phenyltriazol-4-yl)prop-2-enoic acid
Formula:C12H8N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(5-cyano-2-phenyltriazol-4-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (Z)-3-(5-cyano-2-phenyltriazol-4-yl)prop-2-enoic acid |
| MolecularFormula | C12H8N4O2 |
| Smiles | N#Cc1nn(-c2ccccc2)nc1/C=C\C(O)=O |
| InChI | InChI=1S/C12H8N4O2/c13-8-11-10(6-7-12(17)18)14-16(15-11)9-4-2-1-3-5-9/h1-7H,(H,17,18) |
| InChIK | VSTBEMGLFFTZEA-UHFFFAOYSA-N |
| TotalMolweight | 240.222 |
| Molweight | 240.222 |
| MonoisotopicMass | 240.064726 |
| CLogP | 0.6544 |
| CLogS | -2.345 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 192.05 |
| Relative PSA | 0.35673 |
| PolarSurfaceArea | 91.8 |
| Druglikeness | -1.128 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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