[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
Formula:C15H12N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate |
| MolecularFormula | C15H12N3O5Br |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(COc(cc1)ccc1Br)=O |
| InChI | InChI=1S/C15H12BrN3O5/c16-11-3-7-13(8-4-11)23-9-14(20)24-18-15(17)10-1-5-12(6-2-10)19(21)22/h1-8H,9H2,(H2,17,18) |
| InChIK | UWFKNJPDQFDVCE-UHFFFAOYSA-N |
| TotalMolweight | 394.18 |
| Molweight | 394.18 |
| MonoisotopicMass | 392.996033 |
| CLogP | 2.4506 |
| CLogS | -4.61 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 258.32 |
| Relative PSA | 0.34933 |
| PolarSurfaceArea | 119.73 |
| Druglikeness | -9.4493 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
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