Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PNG4BJG1Z6
EPA CompTox DTXSID6062129

Structure

InChI Key ICMVGKQFVMTRLB-UHFFFAOYSA-N
Smiles N#CCCCc1ccccc1
InChI
InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1
Molecular Weight 145.09
AlogP 2.53
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.79
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2046-18-6
NORMAN SUSDAT
FDA SRS PNG4BJG1Z6
PubChem 74897
ChemSpider 67460.0