[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 3-bromobenzoate
Formula:C19H13N2O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 3-bromobenzoate is a drug-like molecule.
| MolName | [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 3-bromobenzoate |
| MolecularFormula | C19H13N2O2Br |
| Smiles | O=C(c1cccc(Br)c1)O/N=C(\c1ccccc1)/c1ccncc1 |
| InChI | InChI=1S/C19H13BrN2O2/c20-17-8-4-7-16(13-17)19(23)24-22-18(14-5-2-1-3-6-14)15-9-11-21-12-10-15/h1-13H |
| InChIK | QWQCHONHYFSTMM-UHFFFAOYSA-N |
| TotalMolweight | 381.228 |
| Molweight | 381.228 |
| MonoisotopicMass | 380.016039 |
| CLogP | 4.8391 |
| CLogS | -5.586 |
| H Acceptors | 4 |
| TotalSurfaceArea | 260.89 |
| Relative PSA | 0.17448 |
| PolarSurfaceArea | 51.55 |
| Druglikeness | -4.3751 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 3-bromobenzoate | 2 - [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 3-bromobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off