(E)-1-(2-difluoroboranyloxy-5-nitrophenyl)-3-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-one
Formula:C20H19N2O4BF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2-difluoroboranyloxy-5-nitrophenyl)-3-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2-difluoroboranyloxy-5-nitrophenyl)-3-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-one |
| MolecularFormula | C20H19N2O4BF2 |
| Smiles | CCN(CCC1)c2c1cc(/C=C/C(c(cc(cc1)[N+]([O-])=O)c1OB(F)F)=O)cc2 |
| InChI | InChI=1S/C20H19BF2N2O4/c1-2-24-11-3-4-15-12-14(5-8-18(15)24)6-9-19(26)17-13-16(25(27)28)7-10-20(17)29-21(22)23/h5-10,12-13H,2-4,11H2,1H3 |
| InChIK | ICRQRPLAYKRBHA-UHFFFAOYSA-N |
| TotalMolweight | 400.188 |
| Molweight | 400.188 |
| MonoisotopicMass | 400.140594 |
| CLogP | 2.9227 |
| CLogS | -5.923 |
| H Acceptors | 6 |
| TotalSurfaceArea | 302.34 |
| Relative PSA | 0.18856 |
| PolarSurfaceArea | 75.36 |
| Druglikeness | -8.6846 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; unwanted atom |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-1-(2-difluoroboranyloxy-5-nitrophenyl)-3-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-one | 2 - (E)-1-(2-difluoroboranyloxy-5-nitrophenyl)-3-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-one
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