[(E)-[1-amino-2-(2-oxopyrrolidin-1-yl)ethylidene]amino] 3,4-dichlorobenzoate
Formula:C13H13N3O3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(2-oxopyrrolidin-1-yl)ethylidene]amino] 3,4-dichlorobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(2-oxopyrrolidin-1-yl)ethylidene]amino] 3,4-dichlorobenzoate |
| MolecularFormula | C13H13N3O3Cl2 |
| Smiles | N/C(/CN(CCC1)C1=O)=N/OC(c(cc1)cc(Cl)c1Cl)=O |
| InChI | InChI=1S/C13H13Cl2N3O3/c14-9-4-3-8(6-10(9)15)13(20)21-17-11(16)7-18-5-1-2-12(18)19/h3-4,6H,1-2,5,7H2,(H2,16,17) |
| InChIK | YDXNYZQMOMQANF-UHFFFAOYSA-N |
| TotalMolweight | 330.17 |
| Molweight | 330.17 |
| MonoisotopicMass | 329.033396 |
| CLogP | 2.3586 |
| CLogS | -3.629 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 232.93 |
| Relative PSA | 0.28511 |
| PolarSurfaceArea | 84.99 |
| Druglikeness | 1.2442 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(2-oxopyrrolidin-1-yl)ethylidene]amino] 3,4-dichlorobenzoate | 2 - [(E)-[1-amino-2-(2-oxopyrrolidin-1-yl)ethylidene]amino] 3,4-dichlorobenzoate
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