[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
Formula:C14H9N3O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate |
| MolecularFormula | C14H9N3O4Cl2 |
| Smiles | N/C(/c(ccc(Cl)c1)c1Cl)=N/OC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C14H9Cl2N3O4/c15-9-3-6-11(12(16)7-9)13(17)18-23-14(20)8-1-4-10(5-2-8)19(21)22/h1-7H,(H2,17,18) |
| InChIK | QUPPYEPFIWLAMR-UHFFFAOYSA-N |
| TotalMolweight | 354.148 |
| Molweight | 354.148 |
| MonoisotopicMass | 352.997011 |
| CLogP | 3.3625 |
| CLogS | -5.468 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 246.77 |
| Relative PSA | 0.32516 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.7067 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate | 2 - [(E)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
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