(E)-3-METHYL-2-(NON-2-ENYL)QUINOLIN-4-OL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XICKFFMQHHMRFO-CMDGGOBGSA-N
Smiles CCCCCC\C=C\CC1=C(C)C(=O)c2ccccc2N1
InChI
InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25NO
Molecular Weight 283.41
AlogP 5.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL1911517
PDB F2D
PubChem 10401590
SureChEMBL SCHEMBL2861471
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