RAC-ETHYL 2-(4-((7-CHLOROISOQUINOLIN-3-YL)(METHYL)AMINO)PHENOXY)PROPANOATE

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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 OGZUHSQQIUZLPX-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2cc3ccc(Cl)cc3cn2
InChI
InChI=1S/C21H21ClN2O3/c1-4-26-21(25)14(2)27-19-9-7-18(8-10-19)24(3)20-12-15-5-6-17(22)11-16(15)13-23-20/h5-14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN2O3
Molecular Weight 384.86
AlogP 5.07
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 51.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL37720
PubChem 20484899
SureChEMBL SCHEMBL10980038
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