Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40958713

Structure

InChI Key CCEKAFYQQNLXEC-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=CC=CC1N(C=2C=CC=CC2C)C
InChI
InChI=1/C16H17NO2/c1-12-8-4-6-10-14(12)17(2)15-11-7-5-9-13(15)16(18)19-3/h4-11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17NO2
Molecular Weight 255.13
AlogP 3.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 29.54
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 37676-00-9
NORMAN SUSDAT
PubChem 3015931