3-(4-bromophenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C22H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-bromophenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-bromophenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C22H14N3O3Br |
| Smiles | [O-][N+](c1cccc(/C=C/C(N2c(cc3)ccc3Br)=Nc(cccc3)c3C2=O)c1)=O |
| InChI | InChI=1S/C22H14BrN3O3/c23-16-9-11-17(12-10-16)25-21(24-20-7-2-1-6-19(20)22(25)27)13-8-15-4-3-5-18(14-15)26(28)29/h1-14H |
| InChIK | LXEIXQXVNYENNF-UHFFFAOYSA-N |
| TotalMolweight | 448.275 |
| Molweight | 448.275 |
| MonoisotopicMass | 447.021853 |
| CLogP | 4.1137 |
| CLogS | -6.352 |
| H Acceptors | 6 |
| TotalSurfaceArea | 299.1 |
| Relative PSA | 0.19565 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -5.1595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-(4-bromophenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one | 2 - 3-(4-bromophenyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off