Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885154

Structure

InChI Key OUHPNBGKEMHUCQ-HNNXBMFYSA-N
Smiles O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)CC=2C=CC=CC2
InChI
InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N3O4
Molecular Weight 345.17
AlogP 2.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 96.94
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 20898-44-6
NORMAN SUSDAT
PubChem 6993429