(E)-3-(benzotriazol-1-yl)prop-2-enoic acid
Formula:C9H7N3O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(benzotriazol-1-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(benzotriazol-1-yl)prop-2-enoic acid |
| MolecularFormula | C9H7N3O2 |
| Smiles | OC(/C=C/n1nnc2c1cccc2)=O |
| InChI | InChI=1S/C9H7N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-6H,(H,13,14) |
| InChIK | YRFKQDMGQKHHCZ-UHFFFAOYSA-N |
| TotalMolweight | 189.174 |
| Molweight | 189.174 |
| MonoisotopicMass | 189.053827 |
| CLogP | -0.0207 |
| CLogS | -1.846 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 145.18 |
| Relative PSA | 0.3785 |
| PolarSurfaceArea | 68.01 |
| Druglikeness | -3.2663 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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