6-iodo-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
Formula:C22H14N3O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-iodo-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 6-iodo-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one |
| MolecularFormula | C22H14N3O3I |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C=C/c1ccccc1)=Nc(cc1)c2cc1I)C2=O)=O |
| InChI | InChI=1S/C22H14IN3O3/c23-16-7-12-20-19(14-16)22(27)25(17-8-10-18(11-9-17)26(28)29)21(24-20)13-6-15-4-2-1-3-5-15/h1-14H |
| InChIK | AEUUCDVJDWLCPE-UHFFFAOYSA-N |
| TotalMolweight | 495.271 |
| Molweight | 495.271 |
| MonoisotopicMass | 495.00799 |
| CLogP | 3.8256 |
| CLogS | -6.534 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.75 |
| Relative PSA | 0.19077 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -2.8051 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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