2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid
Formula:C16H13N2O4Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid |
| MolecularFormula | C16H13N2O4Cl |
| Smiles | OC(c(cc(cc1)N/N=C\c(cc2)cc3c2OCCO3)c1Cl)=O |
| InChI | InChI=1S/C16H13ClN2O4/c17-13-3-2-11(8-12(13)16(20)21)19-18-9-10-1-4-14-15(7-10)23-6-5-22-14/h1-4,7-9,19H,5-6H2,(H,20,21) |
| InChIK | YRBRYHZSBAQCLX-UHFFFAOYSA-N |
| TotalMolweight | 332.742 |
| Molweight | 332.742 |
| MonoisotopicMass | 332.056385 |
| CLogP | 4.9108 |
| CLogS | -4.08 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 242.78 |
| Relative PSA | 0.28466 |
| PolarSurfaceArea | 80.15 |
| Druglikeness | -5.276 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| 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 | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid | 2 - 2-chloro-5-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]benzoic acid
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