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

Structure

InChI Key NWIMPHFBTOXJHN-UHFFFAOYSA-N
Smiles O=C(OCC)C(N=NC1=CC=C(N=NC=2C=CC=CC2C)C=C1C)C(=O)C
InChI
InChI=1/C20H22N4O3/c1-5-27-20(26)19(15(4)25)24-23-18-11-10-16(12-14(18)3)21-22-17-9-7-6-8-13(17)2/h6-12,19H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N4O3
Molecular Weight 366.17
AlogP 5.32
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 92.81
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 94249-02-2
NORMAN SUSDAT
PubChem 3024168