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

Structure

InChI Key GFLCPYUSPYXNBV-NSHDSACASA-N
Smiles O=C(O)C(NC(=O)CNC(=O)C=1C=CC=CC1)CCCNC(=N)N
InChI
InChI=1/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N5O4
Molecular Weight 335.16
AlogP 0.66
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 164.38
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 744-46-7
NORMAN SUSDAT