6-bromo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one
Formula:C20H12N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-bromo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one is a drug-like molecule.
| MolName | 6-bromo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one |
| MolecularFormula | C20H12N3O4Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c3ccccc3)=Nc(ccc(Br)c3)c3C2=O)o1)=O |
| InChI | InChI=1S/C20H12BrN3O4/c21-13-6-9-17-16(12-13)20(25)23(14-4-2-1-3-5-14)18(22-17)10-7-15-8-11-19(28-15)24(26)27/h1-12H |
| InChIK | GSTSVFGRMMNTBT-UHFFFAOYSA-N |
| TotalMolweight | 438.236 |
| Molweight | 438.236 |
| MonoisotopicMass | 437.001118 |
| CLogP | 3.6538 |
| CLogS | -6.559 |
| H Acceptors | 7 |
| TotalSurfaceArea | 288.79 |
| Relative PSA | 0.2515 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -2.857 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-bromo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one | 2 - 6-bromo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off