Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PSM82M8GCZ
EPA CompTox DTXSID4065317

Structure

InChI Key RBABXJPJIHMBBP-UHFFFAOYSA-N
Smiles N#Cc1c(/C=C/c2ccc(/C=C/c3c(cccc3)C#N)cc2)cccc1
InChI
InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H/b15-13+,16-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16N2
Molecular Weight 332.13
AlogP 5.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 47.58
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 60317-09-1
NORMAN SUSDAT
FDA SRS PSM82M8GCZ
PubChem 114605
ChemSpider 4942329.0