[2-[(Z)-[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C27H17N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [2-[(Z)-[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C27H17N3O6 |
| Smiles | O=C(c(cc1)cc2c1OCO2)Oc1c(/C=N\N(C(c2ccco2)=Nc2c3cccc2)C3=O)cccc1 |
| InChI | InChI=1S/C27H17N3O6/c31-26-19-7-2-3-8-20(19)29-25(23-10-5-13-33-23)30(26)28-15-18-6-1-4-9-21(18)36-27(32)17-11-12-22-24(14-17)35-16-34-22/h1-15H,16H2 |
| InChIK | VDGVMBMQSOYKIJ-UHFFFAOYSA-N |
| TotalMolweight | 479.447 |
| Molweight | 479.447 |
| MonoisotopicMass | 479.111737 |
| CLogP | 4.8491 |
| CLogS | -6.663 |
| H Acceptors | 9 |
| TotalSurfaceArea | 352.52 |
| Relative PSA | 0.27448 |
| PolarSurfaceArea | 102.93 |
| Druglikeness | 3.502 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - [2-[(Z)-[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [2-[(Z)-[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
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