Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID1072973

Structure

InChI Key ULVODSYPARVTIB-UHFFFAOYSA-N
Smiles CC(O)=O.CCNC1=CC=C(C=C1C)C(C1=CC(C)=C(NCC)C=C1)=C1C=CC(=NCC)C(C)=C1
InChI
InChI=1S/C28H35N3/c1-7-29-25-13-10-22(16-19(25)4)28(23-11-14-26(30-8-2)20(5)17-23)24-12-15-27(31-9-3)21(6)18-24/h10-18,29-30H,7-9H2,1-6H3/b31-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35N3
Molecular Weight 413.28
AlogP 6.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 36.42
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 94349-52-7
NORMAN SUSDAT
PubChem 163642
ChemSpider 89104.0