[(E)-[amino(pyridin-4-yl)methylidene]amino] 4-chloro-2-nitrobenzoate
Formula:C13H9N4O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyridin-4-yl)methylidene]amino] 4-chloro-2-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 4-chloro-2-nitrobenzoate |
| MolecularFormula | C13H9N4O4Cl |
| Smiles | N/C(/c1ccncc1)=N/OC(c(ccc(Cl)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C13H9ClN4O4/c14-9-1-2-10(11(7-9)18(20)21)13(19)22-17-12(15)8-3-5-16-6-4-8/h1-7H,(H2,15,17) |
| InChIK | SHCYTESUGNVLSO-UHFFFAOYSA-N |
| TotalMolweight | 320.691 |
| Molweight | 320.691 |
| MonoisotopicMass | 320.031233 |
| CLogP | 1.7556 |
| CLogS | -3.937 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 230.11 |
| Relative PSA | 0.39638 |
| PolarSurfaceArea | 123.39 |
| Druglikeness | -7.7067 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 4-chloro-2-nitrobenzoate | 2 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 4-chloro-2-nitrobenzoate
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