4-[2-[(E)-2-(furan-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
Formula:C21H14N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[2-[(E)-2-(furan-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(E)-2-(furan-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid |
| MolecularFormula | C21H14N2O4 |
| Smiles | OC(c(cc1)ccc1N(C(/C=C/c1ccco1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C21H14N2O4/c24-20-17-5-1-2-6-18(17)22-19(12-11-16-4-3-13-27-16)23(20)15-9-7-14(8-10-15)21(25)26/h1-13H,(H,25,26) |
| InChIK | CIEVNCDZGHRDOE-UHFFFAOYSA-N |
| TotalMolweight | 358.352 |
| Molweight | 358.352 |
| MonoisotopicMass | 358.095358 |
| CLogP | 2.9839 |
| CLogS | -4.753 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.59 |
| Relative PSA | 0.2526 |
| PolarSurfaceArea | 83.11 |
| Druglikeness | 1.846 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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