3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
Formula:C21H12N4O3ClI
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one is not a drug-like molecule.
| MolName | 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one |
| MolecularFormula | C21H12N4O3ClI |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1N(C(/C=C/c1ncccc1)=Nc(cc1)c2cc1I)C2=O)=O |
| InChI | InChI=1S/C21H12ClIN4O3/c22-13-4-8-18(19(11-13)27(29)30)26-20(9-6-15-3-1-2-10-24-15)25-17-7-5-14(23)12-16(17)21(26)28/h1-12H |
| InChIK | FSAPJJAVZBXWMP-UHFFFAOYSA-N |
| TotalMolweight | 530.704 |
| Molweight | 530.704 |
| MonoisotopicMass | 529.964266 |
| CLogP | 3.4847 |
| CLogS | -6.499 |
| H Acceptors | 7 |
| TotalSurfaceArea | 320.93 |
| Relative PSA | 0.21653 |
| PolarSurfaceArea | 91.38 |
| Druglikeness | -2.7375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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1 - 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one | 2 - 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-one
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