3-(4-hydroxyphenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C22H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-hydroxyphenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(4-hydroxyphenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C22H15N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c(cc3)ccc3O)=Nc(cccc3)c3C2=O)cc1)=O |
| InChI | InChI=1S/C22H15N3O4/c26-18-12-10-16(11-13-18)24-21(23-20-4-2-1-3-19(20)22(24)27)14-7-15-5-8-17(9-6-15)25(28)29/h1-14,26H |
| InChIK | NGEJFFDPWPKSDW-UHFFFAOYSA-N |
| TotalMolweight | 385.378 |
| Molweight | 385.378 |
| MonoisotopicMass | 385.106257 |
| CLogP | 3.0428 |
| CLogS | -5.222 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 286.82 |
| Relative PSA | 0.2497 |
| PolarSurfaceArea | 98.72 |
| Druglikeness | -3.3449 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| 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 | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-(4-hydroxyphenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one | 2 - 3-(4-hydroxyphenyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off