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

Structure

InChI Key JSYBNEUCRYGVAR-UHFFFAOYSA-N
Smiles NC(=O)Cc1oc2ccc(Cl)cc2n1
InChI
InChI=1S/C9H7ClN2O2/c10-5-1-2-7-6(3-5)12-9(14-7)4-8(11)13/h1-3H,4H2,(H2,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1N2O2
Molecular Weight 210.02
AlogP 2.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 70.11
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35783-57-4
NORMAN SUSDAT