Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BTZ4GA32EG
EPA CompTox DTXSID80220825

Structure

InChI Key AMMKISDXNUDHFE-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(cc1)c(C#N)c(c1nc3c(o1)ccc(Cl)c3)c(=O)o2
InChI
InChI=1S/C21H16ClN3O3/c1-3-25(4-2)13-6-7-14-15(11-23)19(21(26)28-18(14)10-13)20-24-16-9-12(22)5-8-17(16)27-20/h5-10H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16Cl1N3O3
Molecular Weight 393.09
AlogP 4.97
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 83.27
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 70546-12-2
NORMAN SUSDAT
FDA SRS BTZ4GA32EG
PubChem 16205230
ChemSpider 17333455.0