4-[(2Z)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylidene]hydrazinyl]benzoic acid
Formula:C17H12N2O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C17H12N2O2Cl2S |
| Smiles | OC(c(cc1)ccc1N/N=C\C(CSc(cc1)c2cc1Cl)=C2Cl)=O |
| InChI | InChI=1S/C17H12Cl2N2O2S/c18-12-3-6-15-14(7-12)16(19)11(9-24-15)8-20-21-13-4-1-10(2-5-13)17(22)23/h1-8,21H,9H2,(H,22,23) |
| InChIK | MREBPLVWPIMSDR-UHFFFAOYSA-N |
| TotalMolweight | 379.266 |
| Molweight | 379.266 |
| MonoisotopicMass | 377.999652 |
| CLogP | 4.9327 |
| CLogS | -4.089 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 264.85 |
| Relative PSA | 0.25146 |
| PolarSurfaceArea | 86.99 |
| Druglikeness | 2.7478 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(2Z)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylidene]hydrazinyl]benzoic acid | 2 - 4-[(2Z)-2-[(4,6-dichloro-2H-thiochromen-3-yl)methylidene]hydrazinyl]benzoic acid
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