Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJ3W180C22

Structure

InChI Key YBPNJBYPFNTZIW-UHFFFAOYSA-N
Smiles OC(=O)Cc1c(nn(c2ccccc2)c1c3ccccc3)c4ccccc4
InChI
InChI=1S/C23H18N2O2/c26-21(27)16-20-22(17-10-4-1-5-11-17)24-25(19-14-8-3-9-15-19)23(20)18-12-6-2-7-13-18/h1-15H,16H2,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18N2O2
Molecular Weight 354.14
AlogP 4.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 55.12
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 32710-91-1
NORMAN SUSDAT
FDA SRS XJ3W180C22