(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoic acid
Formula:C11H8N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoic acid |
| MolecularFormula | C11H8N2O4 |
| Smiles | OC(/C=C/C(Nc(cc1)cc2c1nco2)=O)=O |
| InChI | InChI=1S/C11H8N2O4/c14-10(3-4-11(15)16)13-7-1-2-8-9(5-7)17-6-12-8/h1-6H,(H,13,14)(H,15,16) |
| InChIK | GJGKHXQRSGZBLY-UHFFFAOYSA-N |
| TotalMolweight | 232.195 |
| Molweight | 232.195 |
| MonoisotopicMass | 232.048408 |
| CLogP | 0.7554 |
| CLogS | -2.59 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 176.12 |
| Relative PSA | 0.42993 |
| PolarSurfaceArea | 92.43 |
| Druglikeness | 1.2025 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoic acid | 2 - (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoic acid
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