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

Structure

InChI Key OJOFMLDBXPDXLQ-SECBINFHSA-N
Smiles O=C1N[C@@H](CO1)Cc2ccccc2
InChI
InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2
Molecular Weight 177.08
AlogP 1.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.82
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 102029-44-7
NORMAN SUSDAT