4-[5-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
Formula:C20H13N2O6Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid |
| MolecularFormula | C20H13N2O6Cl |
| Smiles | OC(c(ccc(-c1ccc(/C=N\NC(c(cc2)cc3c2OCO3)=O)o1)c1)c1Cl)=O |
| InChI | InChI=1S/C20H13ClN2O6/c21-15-7-11(1-4-14(15)20(25)26)16-6-3-13(29-16)9-22-23-19(24)12-2-5-17-18(8-12)28-10-27-17/h1-9H,10H2,(H,23,24)(H,25,26) |
| InChIK | PPFKBYRZOWBZPX-UHFFFAOYSA-N |
| TotalMolweight | 412.784 |
| Molweight | 412.784 |
| MonoisotopicMass | 412.046215 |
| CLogP | 4.343 |
| CLogS | -6.641 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 296.22 |
| Relative PSA | 0.32496 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 6.3079 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid | 2 - 4-[5-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
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