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

Structure

InChI Key VSDUZFOSJDMAFZ-SECBINFHSA-N
Smiles COC(=O)[C@H]([NH3+])Cc1ccccc1
InChI
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O2
Molecular Weight 179.09
AlogP 0.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15028-44-1
NORMAN SUSDAT