[(E)-[cyano(phenyl)methylidene]amino] 6-bromo-2-chloroquinoline-3-carboxylate
Formula:C18H9N3O2BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[cyano(phenyl)methylidene]amino] 6-bromo-2-chloroquinoline-3-carboxylate is a drug-like molecule.
| MolName | [(E)-[cyano(phenyl)methylidene]amino] 6-bromo-2-chloroquinoline-3-carboxylate |
| MolecularFormula | C18H9N3O2BrCl |
| Smiles | N#C/C(/c1ccccc1)=N/OC(c(cc(cc(cc1)Br)c1n1)c1Cl)=O |
| InChI | InChI=1S/C18H9BrClN3O2/c19-13-6-7-15-12(8-13)9-14(17(20)22-15)18(24)25-23-16(10-21)11-4-2-1-3-5-11/h1-9H |
| InChIK | YQQRXDDRLCNCQO-UHFFFAOYSA-N |
| TotalMolweight | 414.645 |
| Molweight | 414.645 |
| MonoisotopicMass | 412.956665 |
| CLogP | 4.8462 |
| CLogS | -6.318 |
| H Acceptors | 5 |
| TotalSurfaceArea | 272.86 |
| Relative PSA | 0.21652 |
| PolarSurfaceArea | 75.34 |
| Druglikeness | -8.4931 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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