3-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
Formula:C27H16N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one is a drug-like molecule.
| MolName | 3-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one |
| MolecularFormula | C27H16N3O4Cl |
| Smiles | [O-][N+](c(cc1)cc(C(c2ccccc2)=C2C(/C=C/c3cc4ccccc4nc3Cl)=O)c1NC2=O)=O |
| InChI | InChI=1S/C27H16ClN3O4/c28-26-18(14-17-8-4-5-9-21(17)29-26)10-13-23(32)25-24(16-6-2-1-3-7-16)20-15-19(31(34)35)11-12-22(20)30-27(25)33/h1-15H,(H,30,33) |
| InChIK | CHTGRVDKEZGMFD-UHFFFAOYSA-N |
| TotalMolweight | 481.894 |
| Molweight | 481.894 |
| MonoisotopicMass | 481.082934 |
| CLogP | 4.1576 |
| CLogS | -6.868 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 348.11 |
| Relative PSA | 0.22674 |
| PolarSurfaceArea | 104.88 |
| Druglikeness | -1.3575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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