3-benzyl-6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
Formula:C23H16N3O3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 3-benzyl-6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one |
| MolecularFormula | C23H16N3O3I |
| Smiles | [O-][N+](c1cccc(/C=C/C(N2Cc3ccccc3)=Nc(ccc(I)c3)c3C2=O)c1)=O |
| InChI | InChI=1S/C23H16IN3O3/c24-18-10-11-21-20(14-18)23(28)26(15-17-5-2-1-3-6-17)22(25-21)12-9-16-7-4-8-19(13-16)27(29)30/h1-14H,15H2 |
| InChIK | XHLIWLNOQNDDIU-UHFFFAOYSA-N |
| TotalMolweight | 509.298 |
| Molweight | 509.298 |
| MonoisotopicMass | 509.02364 |
| CLogP | 3.7485 |
| CLogS | -6.012 |
| H Acceptors | 6 |
| TotalSurfaceArea | 320.51 |
| Relative PSA | 0.18258 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -1.5352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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