Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40885237

Structure

InChI Key QTQLGVMGVQNRMC-UHFFFAOYSA-N
Smiles N#CC(C)CNC1=CC=C(O)C=2C(=O)C=3C=CC=CC3C(=O)C12
InChI
InChI=1/C18H14N2O3/c1-10(8-19)9-20-13-6-7-14(21)16-15(13)17(22)11-4-2-3-5-12(11)18(16)23/h2-7,10,20-21H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N2O3
Molecular Weight 306.1
AlogP 2.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 90.19
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 23552-75-2
NORMAN SUSDAT
PubChem 90953