1-(2-HYDROXYBENZYL)PIPERIDINIUM CHLORIDE

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Molecule Category Salt-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 LQXGZRGTMMFDFO-UHFFFAOYSA-N
Smiles Cl.Oc1ccccc1CN2CCCCC2
InChI
InChI=1S/C12H17NO.ClH/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13;/h2-3,6-7,14H,1,4-5,8-10H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18ClNO
Molecular Weight 227.73
AlogP 2.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.47
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2299180
PubChem 76309705
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