6-iodo-3-(3-nitrophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
Formula:C21H13N4O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-iodo-3-(3-nitrophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 6-iodo-3-(3-nitrophenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one |
| MolecularFormula | C21H13N4O3I |
| Smiles | [O-][N+](c1cccc(N(C(/C=C/c2cnccc2)=Nc(cc2)c3cc2I)C3=O)c1)=O |
| InChI | InChI=1S/C21H13IN4O3/c22-15-7-8-19-18(11-15)21(27)25(16-4-1-5-17(12-16)26(28)29)20(24-19)9-6-14-3-2-10-23-13-14/h1-13H |
| InChIK | HSKNWIPUPMUVEQ-UHFFFAOYSA-N |
| TotalMolweight | 496.259 |
| Molweight | 496.259 |
| MonoisotopicMass | 496.003239 |
| CLogP | 2.8247 |
| CLogS | -5.739 |
| H Acceptors | 7 |
| TotalSurfaceArea | 305.51 |
| Relative PSA | 0.22746 |
| PolarSurfaceArea | 91.38 |
| Druglikeness | -2.8051 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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