[(E)-(1-amino-2-chloroethylidene)amino] 2-(chloromethyl)benzoate
Formula:C10H10N2O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-(1-amino-2-chloroethylidene)amino] 2-(chloromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-(1-amino-2-chloroethylidene)amino] 2-(chloromethyl)benzoate |
| MolecularFormula | C10H10N2O2Cl2 |
| Smiles | N/C(/CCl)=N/OC(c1c(CCl)cccc1)=O |
| InChI | InChI=1S/C10H10Cl2N2O2/c11-5-7-3-1-2-4-8(7)10(15)16-14-9(13)6-12/h1-4H,5-6H2,(H2,13,14) |
| InChIK | WTBBDGYHKXSVHI-UHFFFAOYSA-N |
| TotalMolweight | 261.107 |
| Molweight | 261.107 |
| MonoisotopicMass | 260.011932 |
| CLogP | 2.3917 |
| CLogS | -3.885 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 190.86 |
| Relative PSA | 0.26103 |
| PolarSurfaceArea | 64.68 |
| Druglikeness | -2.8141 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - [(E)-(1-amino-2-chloroethylidene)amino] 2-(chloromethyl)benzoate | 2 - [(E)-(1-amino-2-chloroethylidene)amino] 2-(chloromethyl)benzoate
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