[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate
Formula:C14H10N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate |
| MolecularFormula | C14H10N3O4Br |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C14H10BrN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17) |
| InChIK | NQTXZASVKCMEQW-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 | 0.63636 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off