3-(3-hydroxypropyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C19H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(3-hydroxypropyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(3-hydroxypropyl)-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C19H17N3O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(N2CCCO)=Nc(cccc3)c3C2=O)ccc1)=O |
| InChI | InChI=1S/C19H17N3O4/c23-12-4-11-21-18(20-17-8-2-1-7-16(17)19(21)24)10-9-14-5-3-6-15(13-14)22(25)26/h1-3,5-10,13,23H,4,11-12H2 |
| InChIK | ZUPKJRCGNRNGGM-UHFFFAOYSA-N |
| TotalMolweight | 351.361 |
| Molweight | 351.361 |
| MonoisotopicMass | 351.121907 |
| CLogP | 1.8273 |
| CLogS | -3.736 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 268.34 |
| Relative PSA | 0.2669 |
| PolarSurfaceArea | 98.72 |
| Druglikeness | -3.6838 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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