(E)-4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoic acid
Formula:C16H12N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]but-2-enoic acid |
| MolecularFormula | C16H12N4O3 |
| Smiles | OC(/C=C/C(Nc1cc2nn(-c3ccccc3)nc2cc1)=O)=O |
| InChI | InChI=1S/C16H12N4O3/c21-15(8-9-16(22)23)17-11-6-7-13-14(10-11)19-20(18-13)12-4-2-1-3-5-12/h1-10H,(H,17,21)(H,22,23) |
| InChIK | GRNMMDSVABNWJT-UHFFFAOYSA-N |
| TotalMolweight | 308.296 |
| Molweight | 308.296 |
| MonoisotopicMass | 308.090941 |
| CLogP | 1.4199 |
| CLogS | -2.666 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 234.15 |
| Relative PSA | 0.33931 |
| PolarSurfaceArea | 97.11 |
| Druglikeness | 4.0287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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