[(E)-[amino-(3-bromophenyl)methylidene]amino] 2-chloro-4-nitrobenzoate
Formula:C14H9N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-bromophenyl)methylidene]amino] 2-chloro-4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-chloro-4-nitrobenzoate |
| MolecularFormula | C14H9N3O4BrCl |
| Smiles | N/C(/c1cccc(Br)c1)=N/OC(c(ccc([N+]([O-])=O)c1)c1Cl)=O |
| InChI | InChI=1S/C14H9BrClN3O4/c15-9-3-1-2-8(6-9)13(17)18-23-14(20)11-5-4-10(19(21)22)7-12(11)16/h1-7H,(H2,17,18) |
| InChIK | LLUCSGPSKYEBGJ-UHFFFAOYSA-N |
| TotalMolweight | 398.599 |
| Molweight | 398.599 |
| MonoisotopicMass | 396.946495 |
| CLogP | 3.4817 |
| CLogS | -5.566 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 249.98 |
| Relative PSA | 0.32099 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -9.4967 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-chloro-4-nitrobenzoate | 2 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 2-chloro-4-nitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off