4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C18H15N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C18H15N3O6 |
| Smiles | OC(c1ccc(/C=N\NC(CNC(c(cc2)cc3c2OCO3)=O)=O)cc1)=O |
| InChI | InChI=1S/C18H15N3O6/c22-16(21-20-8-11-1-3-12(4-2-11)18(24)25)9-19-17(23)13-5-6-14-15(7-13)27-10-26-14/h1-8H,9-10H2,(H,19,23)(H,21,22)(H,24,25) |
| InChIK | LMABJUNHXLFCQB-UHFFFAOYSA-N |
| TotalMolweight | 369.332 |
| Molweight | 369.332 |
| MonoisotopicMass | 369.096087 |
| CLogP | 1.8818 |
| CLogS | -4.212 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 274.32 |
| Relative PSA | 0.38878 |
| PolarSurfaceArea | 126.32 |
| Druglikeness | 5.0618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoic acid
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