Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9977TAV7FG

Structure

InChI Key CUKXSBOAIJILRY-UHFFFAOYSA-N
Smiles CC(C)NCC(O)COc1ccc(CCO)cc1
InChI
InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N1O3
Molecular Weight 253.17
AlogP 0.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 61.72
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 62572-94-5
NORMAN SUSDAT
FDA SRS 9977TAV7FG
PubChem 162181
ChemSpider 142425.0