Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N6A93ZMN7U
EPA CompTox DTXSID70228476

Structure

InChI Key UUMGNNQOCVDZDG-UHFFFAOYSA-N
Smiles COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC
InChI
InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32N2O5
Molecular Weight 428.23
AlogP 3.24
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 60.47
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 77862-92-1
NORMAN SUSDAT
FDA SRS N6A93ZMN7U