[3-(4-chlorobenzoyl)oxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Formula:C28H19N3O4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[3-(4-chlorobenzoyl)oxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [3-(4-chlorobenzoyl)oxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C28H19N3O4Cl2S |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1cc(OC(c(cc2)ccc2Cl)=O)c(/C=N\NC(Nc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C28H19Cl2N3O4S/c29-21-11-6-18(7-12-21)26(34)36-24-15-10-20(17-31-33-28(38)32-23-4-2-1-3-5-23)25(16-24)37-27(35)19-8-13-22(30)14-9-19/h1-17H,(H2,32,33,38) |
| InChIK | TXAQZRRCQZLWQW-UHFFFAOYSA-N |
| TotalMolweight | 564.448 |
| Molweight | 564.448 |
| MonoisotopicMass | 563.047331 |
| CLogP | 7.6652 |
| CLogS | -8.733 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 419.27 |
| Relative PSA | 0.25881 |
| PolarSurfaceArea | 121.11 |
| Druglikeness | 2.0847 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
Click to Load Molecule:
1 - [3-(4-chlorobenzoyl)oxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate | 2 - [3-(4-chlorobenzoyl)oxy-4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
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