[(E)-[amino-(3-bromophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate
Formula:C15H12N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-bromophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate |
| MolecularFormula | C15H12N3O4Br |
| Smiles | N/C(/c1cccc(Br)c1)=N/OC(Cc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C15H12BrN3O4/c16-12-3-1-2-11(9-12)15(17)18-23-14(20)8-10-4-6-13(7-5-10)19(21)22/h1-7,9H,8H2,(H2,17,18) |
| InChIK | OMZIFCQZLJKMAQ-UHFFFAOYSA-N |
| TotalMolweight | 378.181 |
| Molweight | 378.181 |
| MonoisotopicMass | 377.001118 |
| CLogP | 2.8738 |
| CLogS | -4.795 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 248.32 |
| Relative PSA | 0.32313 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -10.64 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate | 2 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate
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