3-(2,6-dichlorophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
Formula:C21H13N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2,6-dichlorophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-(2,6-dichlorophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one |
| MolecularFormula | C21H13N3OCl2 |
| Smiles | O=C(c(cccc1)c1N=C1/C=C/c2cnccc2)N1c(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C21H13Cl2N3O/c22-16-7-3-8-17(23)20(16)26-19(11-10-14-5-4-12-24-13-14)25-18-9-2-1-6-15(18)21(26)27/h1-13H |
| InChIK | WXPVSQHGXDNBMN-UHFFFAOYSA-N |
| TotalMolweight | 394.26 |
| Molweight | 394.26 |
| MonoisotopicMass | 393.043566 |
| CLogP | 4.5212 |
| CLogS | -5.735 |
| H Acceptors | 4 |
| TotalSurfaceArea | 286.4 |
| Relative PSA | 0.13642 |
| PolarSurfaceArea | 45.56 |
| Druglikeness | 1.8086 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-(2,6-dichlorophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one | 2 - 3-(2,6-dichlorophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
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