4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzoic acid
Formula:C17H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzoic acid is a drug-like molecule.
| MolName | 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzoic acid |
| MolecularFormula | C17H11N3O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C17H11N3O3/c18-9-12(16-20-14-3-1-2-4-15(14)23-16)10-19-13-7-5-11(6-8-13)17(21)22/h1-8,10,19H,(H,21,22) |
| InChIK | DHEQJIRQOOPMPE-UHFFFAOYSA-N |
| TotalMolweight | 305.292 |
| Molweight | 305.292 |
| MonoisotopicMass | 305.080042 |
| CLogP | 1.8897 |
| CLogS | -3.717 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 238.05 |
| Relative PSA | 0.32027 |
| PolarSurfaceArea | 99.15 |
| Druglikeness | -4.1873 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzoic acid | 2 - 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]benzoic acid
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