3-(2-chloro-4-nitrophenyl)-6-iodo-2-[(E)-2-phenylethenyl]quinazolin-4-one
Formula:C22H13N3O3ClI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-chloro-4-nitrophenyl)-6-iodo-2-[(E)-2-phenylethenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 3-(2-chloro-4-nitrophenyl)-6-iodo-2-[(E)-2-phenylethenyl]quinazolin-4-one |
| MolecularFormula | C22H13N3O3ClI |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(C(/C=C/c1ccccc1)=Nc(cc1)c2cc1I)C2=O)=O |
| InChI | InChI=1S/C22H13ClIN3O3/c23-18-13-16(27(29)30)8-10-20(18)26-21(11-6-14-4-2-1-3-5-14)25-19-9-7-15(24)12-17(19)22(26)28/h1-13H |
| InChIK | KPCXMJQIWLKIDQ-UHFFFAOYSA-N |
| TotalMolweight | 529.716 |
| Molweight | 529.716 |
| MonoisotopicMass | 528.969017 |
| CLogP | 4.4316 |
| CLogS | -7.27 |
| H Acceptors | 6 |
| TotalSurfaceArea | 322.17 |
| Relative PSA | 0.18164 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -2.7375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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