[(E)-2-(benzotriazol-1-yl)ethenyl]phosphonic acid
Formula:C8H8N3O3P
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-2-(benzotriazol-1-yl)ethenyl]phosphonic acid is a drug-like molecule.
| MolName | [(E)-2-(benzotriazol-1-yl)ethenyl]phosphonic acid |
| MolecularFormula | C8H8N3O3P |
| Smiles | OP(/C=C/n1nnc2c1cccc2)(O)=O |
| InChI | InChI=1S/C8H8N3O3P/c12-15(13,14)6-5-11-8-4-2-1-3-7(8)9-10-11/h1-6H,(H2,12,13,14) |
| InChIK | LTHIGXAZQZYHFE-UHFFFAOYSA-N |
| TotalMolweight | 225.144 |
| Molweight | 225.144 |
| MonoisotopicMass | 225.030329 |
| CLogP | -3.0937 |
| CLogS | -1.12 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 157.55 |
| Relative PSA | 0.45719 |
| PolarSurfaceArea | 98.05 |
| Druglikeness | -14.353 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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