[(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 3-nitrobenzoate
Formula:C15H11N3O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 3-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 3-nitrobenzoate |
| MolecularFormula | C15H11N3O4Cl2 |
| Smiles | N/C(/Cc(ccc(Cl)c1)c1Cl)=N/OC(c1cc([N+]([O-])=O)ccc1)=O |
| InChI | InChI=1S/C15H11Cl2N3O4/c16-11-5-4-9(13(17)8-11)7-14(18)19-24-15(21)10-2-1-3-12(6-10)20(22)23/h1-6,8H,7H2,(H2,18,19) |
| InChIK | UZAMIRJVMWKXLS-UHFFFAOYSA-N |
| TotalMolweight | 368.175 |
| Molweight | 368.175 |
| MonoisotopicMass | 367.012661 |
| CLogP | 3.3606 |
| CLogS | -5.433 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 260.53 |
| Relative PSA | 0.30799 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.7515 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 3-nitrobenzoate | 2 - [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 3-nitrobenzoate
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