4-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
Formula:C23H15N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid |
| MolecularFormula | C23H15N2O3Br |
| Smiles | OC(c(cc1)ccc1N(C(/C=C/c1cccc(Br)c1)=Nc1c2cccc1)C2=O)=O |
| InChI | InChI=1S/C23H15BrN2O3/c24-17-5-3-4-15(14-17)8-13-21-25-20-7-2-1-6-19(20)22(27)26(21)18-11-9-16(10-12-18)23(28)29/h1-14H,(H,28,29) |
| InChIK | YVTNGBWPRTWZQK-UHFFFAOYSA-N |
| TotalMolweight | 447.287 |
| Molweight | 447.287 |
| MonoisotopicMass | 446.026604 |
| CLogP | 4.5204 |
| CLogS | -5.905 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 299.53 |
| Relative PSA | 0.18108 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | -0.14047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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