4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]benzoic acid
Formula:C16H12N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]benzoic acid |
| MolecularFormula | C16H12N2O5 |
| Smiles | OC(c1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1)=O |
| InChI | InChI=1S/C16H12N2O5/c19-15(12-5-6-13-14(7-12)23-9-22-13)18-17-8-10-1-3-11(4-2-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21) |
| InChIK | GPHVRTQJRGIASS-UHFFFAOYSA-N |
| TotalMolweight | 312.28 |
| Molweight | 312.28 |
| MonoisotopicMass | 312.074623 |
| CLogP | 2.7981 |
| CLogS | -4.445 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 231.35 |
| Relative PSA | 0.35509 |
| PolarSurfaceArea | 97.22 |
| Druglikeness | 4.0199 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| 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 | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]benzoic acid | 2 - 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]benzoic acid
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