Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70954607

Structure

InChI Key WWTYGEPOGPVBJS-UHFFFAOYSA-N
Smiles O=C1N=C(OC1C=2C=CC=CC2)NCC#C
InChI
InChI=1/C12H10N2O2/c1-2-8-13-12-14-11(15)10(16-12)9-6-4-3-5-7-9/h1,3-7,10H,8H2,(H,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N2O2
Molecular Weight 214.07
AlogP 1.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.18
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 32962-46-2
NORMAN SUSDAT