Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30891620

Structure

InChI Key IVFRBVSPAOYOOK-UHFFFAOYSA-N
Smiles OCC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1
InChI
InChI=1S/C15H18ClN3O2/c16-13-5-3-12(4-6-13)15(21,8-19-10-17-9-18-19)14(7-20)11-1-2-11/h3-6,9-11,14,20-21H,1-2,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18Cl1N3O2
Molecular Weight 307.11
AlogP 1.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.17
Heavy Atoms 21.0

Cross References

Resources Reference
NORMAN SUSDAT