Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072970

Structure

InChI Key JWRLKLYWXKMAFL-UHFFFAOYSA-N
Smiles NC1=CC=C(OC2=CC(=C(OC3=CC=C(N)C=C3)C=C2)C2=CC=CC=C2)C=C1
InChI
InChI=1S/C24H20N2O2/c25-18-6-10-20(11-7-18)27-22-14-15-24(28-21-12-8-19(26)9-13-21)23(16-22)17-4-2-1-3-5-17/h1-16H,25-26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N2O2
Molecular Weight 368.15
AlogP 6.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 70.5
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 94148-67-1
NORMAN SUSDAT
PubChem 125103
ChemSpider 111364.0