Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10157019

Structure

InChI Key FTEGMIZQLGXBNA-UHFFFAOYSA-N
Smiles Cc1cc(c2ccccc2c1N)c1c2ccccc2c(N)c(C)c1
InChI
InChI=1S/C22H20N2/c1-13-11-19(15-7-3-5-9-17(15)21(13)23)20-12-14(2)22(24)18-10-6-4-8-16(18)20/h3-12H,23-24H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20N2
Molecular Weight 312.16
AlogP 5.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 52.04
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 13138-48-2
NORMAN SUSDAT
PubChem 83166
ChemSpider 75033.0