Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20948930

Structure

InChI Key UHTVJEXRPQDUCJ-UHFFFAOYSA-N
Smiles O=C(C=1C=C2C3=C(C1)CCCN3CCC2)C=4C=C5C6=C(C4)CCCN6CCC5
InChI
InChI=1/C25H28N2O/c28-25(21-13-17-5-1-9-26-10-2-6-18(14-21)23(17)26)22-15-19-7-3-11-27-12-4-8-20(16-22)24(19)27/h13-16H,1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O
Molecular Weight 372.22
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 26050-81-7
NORMAN SUSDAT
PubChem 117714