Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20889399

Structure

InChI Key DLNKOYKMWOXYQA-APPZFPTMSA-N
Smiles C[C@@H](N)[C@H](O)C1=CC=CC=C1
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO
Molecular Weight 151.1
AlogP 1.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 46.25
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 36393-56-3
NORMAN SUSDAT
PubChem 162265
ChemSpider 142493.0