2-(N-[(Z)-3-carboxyprop-2-enoyl]anilino)benzoic acid
Formula:C17H13NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(N-[(Z)-3-carboxyprop-2-enoyl]anilino)benzoic acid is a drug-like molecule.
| MolName | 2-(N-[(Z)-3-carboxyprop-2-enoyl]anilino)benzoic acid |
| MolecularFormula | C17H13NO5 |
| Smiles | OC(/C=C\C(N(c1ccccc1)c(cccc1)c1C(O)=O)=O)=O |
| InChI | InChI=1S/C17H13NO5/c19-15(10-11-16(20)21)18(12-6-2-1-3-7-12)14-9-5-4-8-13(14)17(22)23/h1-11H,(H,20,21)(H,22,23) |
| InChIK | FJJMRVGOAQQWDQ-UHFFFAOYSA-N |
| TotalMolweight | 311.292 |
| Molweight | 311.292 |
| MonoisotopicMass | 311.079374 |
| CLogP | 1.1371 |
| CLogS | -3.754 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 235.77 |
| Relative PSA | 0.29211 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 1.7998 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43478 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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