Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90173858

Structure

InChI Key VACJVUOWDORTJD-UHFFFAOYSA-N
Smiles COCCCNc1c2ccccc2ccc1
InChI
InChI=1S/C14H17NO/c1-16-11-5-10-15-14-9-4-7-12-6-2-3-8-13(12)14/h2-4,6-9,15H,5,10-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N1O1
Molecular Weight 215.13
AlogP 3.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 21.26
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20034-29-1
NORMAN SUSDAT
PubChem 88339
ChemSpider 79695.0