[(E)-[amino-(3-bromophenyl)methylidene]amino] 3-nitrobenzoate
Formula:C14H10N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-bromophenyl)methylidene]amino] 3-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-bromophenyl)methylidene]amino] 3-nitrobenzoate |
| MolecularFormula | C14H10N3O4Br |
| Smiles | N/C(/c1cccc(Br)c1)=N/OC(c1cc([N+]([O-])=O)ccc1)=O |
| InChI | InChI=1S/C14H10BrN3O4/c15-11-5-1-3-9(7-11)13(16)17-22-14(19)10-4-2-6-12(8-10)18(20)21/h1-8H,(H2,16,17) |
| InChIK | BLLKMNJDKPWHQV-UHFFFAOYSA-N |
| TotalMolweight | 364.154 |
| Molweight | 364.154 |
| MonoisotopicMass | 362.985468 |
| CLogP | 2.8757 |
| CLogS | -4.83 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 234.56 |
| Relative PSA | 0.34209 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -9.5989 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 3-nitrobenzoate | 2 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 3-nitrobenzoate
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