5-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
Formula:C21H16N3O6Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is a drug-like molecule.
| MolName | 5-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid |
| MolecularFormula | C21H16N3O6Cl |
| Smiles | OC(c(cc(cc1)-c2ccc(/C=N\NC(CNc(cc3)cc4c3OCO4)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C21H16ClN3O6/c22-16-4-1-12(7-15(16)21(27)28)17-6-3-14(31-17)9-24-25-20(26)10-23-13-2-5-18-19(8-13)30-11-29-18/h1-9,23H,10-11H2,(H,25,26)(H,27,28) |
| InChIK | ZNQWKCWQQOXJLQ-UHFFFAOYSA-N |
| TotalMolweight | 441.826 |
| Molweight | 441.826 |
| MonoisotopicMass | 441.072764 |
| CLogP | 3.6349 |
| CLogS | -6.463 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 321.44 |
| Relative PSA | 0.33512 |
| PolarSurfaceArea | 122.39 |
| Druglikeness | 6.8935 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid | 2 - 5-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
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