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

Structure

InChI Key QDMNNMIOWVJVLY-QMMMGPOBSA-N
Smiles O=C1N[C@@H](CO1)c2ccccc2
InChI
InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O2
Molecular Weight 163.06
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.82
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 90319-52-1
NORMAN SUSDAT