Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90194104

Structure

InChI Key YFBMJEBQWQBRQJ-UHFFFAOYSA-N
Smiles Nc1ccc(cc1)N(c1ccccc1)c1ccc(N)cc1
InChI
InChI=1S/C18H17N3/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H,19-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N3
Molecular Weight 275.14
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 55.28
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 4117-90-2
NORMAN SUSDAT
PubChem 199391
ChemSpider 172588.0