(E,4Z)-2,3-dichloro-4-[3-(4-hydroxyphenyl)propanoylhydrazinylidene]but-2-enoic acid
Formula:C13H12N2O4Cl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E,4Z)-2,3-dichloro-4-[3-(4-hydroxyphenyl)propanoylhydrazinylidene]but-2-enoic acid is a drug-like molecule.
| MolName | (E,4Z)-2,3-dichloro-4-[3-(4-hydroxyphenyl)propanoylhydrazinylidene]but-2-enoic acid |
| MolecularFormula | C13H12N2O4Cl2 |
| Smiles | OC(/C(/Cl)=C(/C=N\NC(CCc(cc1)ccc1O)=O)\Cl)=O |
| InChI | InChI=1S/C13H12Cl2N2O4/c14-10(12(15)13(20)21)7-16-17-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,7,18H,3,6H2,(H,17,19)(H,20,21) |
| InChIK | OXJMSUSKVGDOBZ-UHFFFAOYSA-N |
| TotalMolweight | 331.154 |
| Molweight | 331.154 |
| MonoisotopicMass | 330.017412 |
| CLogP | 1.8572 |
| CLogS | -3.581 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 238.96 |
| Relative PSA | 0.31491 |
| PolarSurfaceArea | 98.99 |
| Druglikeness | 0.75678 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E,4Z)-2,3-dichloro-4-[3-(4-hydroxyphenyl)propanoylhydrazinylidene]but-2-enoic acid | 2 - (E,4Z)-2,3-dichloro-4-[3-(4-hydroxyphenyl)propanoylhydrazinylidene]but-2-enoic acid
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