Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 674PB4BFT4
EPA CompTox DTXSID10647203

Structure

InChI Key WYZQBEQQQKCTHM-UHFFFAOYSA-N
Smiles CC1(C(C1(C)C)C(=O)C2=CNC3=CC=CC=C32)C
InChI
InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N1O1
Molecular Weight 241.15
AlogP 4.03
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 32.86
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 895152-66-6
NORMAN SUSDAT
FDA SRS 674PB4BFT4
PubChem 24756409
ChemSpider 24748002.0