[(E)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 1,3-benzodioxole-5-carboxylate
Formula:C16H12N2O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C16H12N2O4Cl2 |
| Smiles | N/C(/Cc(cc1)cc(Cl)c1Cl)=N/OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C16H12Cl2N2O4/c17-11-3-1-9(5-12(11)18)6-15(19)20-24-16(21)10-2-4-13-14(7-10)23-8-22-13/h1-5,7H,6,8H2,(H2,19,20) |
| InChIK | BPGQPUJILOJCKP-UHFFFAOYSA-N |
| TotalMolweight | 367.187 |
| Molweight | 367.187 |
| MonoisotopicMass | 366.017412 |
| CLogP | 4.3936 |
| CLogS | -5.684 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 257.12 |
| Relative PSA | 0.27155 |
| PolarSurfaceArea | 83.14 |
| Druglikeness | -2.7015 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - [(E)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 1,3-benzodioxole-5-carboxylate | 2 - [(E)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 1,3-benzodioxole-5-carboxylate
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