3-(2-hydroxyethyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C18H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-hydroxyethyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(2-hydroxyethyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C18H15N3O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(N2CCO)=Nc(cccc3)c3C2=O)ccc1)=O |
| InChI | InChI=1S/C18H15N3O4/c22-11-10-20-17(19-16-7-2-1-6-15(16)18(20)23)9-8-13-4-3-5-14(12-13)21(24)25/h1-9,12,22H,10-11H2 |
| InChIK | VVWXJUAFDHWBGY-UHFFFAOYSA-N |
| TotalMolweight | 337.334 |
| Molweight | 337.334 |
| MonoisotopicMass | 337.106257 |
| CLogP | 1.3729 |
| CLogS | -3.466 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 254.58 |
| Relative PSA | 0.28133 |
| PolarSurfaceArea | 98.72 |
| Druglikeness | -1.8355 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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