Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
81981
Molecular Scaffold
gJx@@eSLcUT`h`@
Molecular Formula
C6H8N2O
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 5.88235294117647%
N: 11.7647058823529%
Weight
124.143
Programa de Cálculo
G16
SMILES
C[C@]1(C#N)N(C2)[C@H]2[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c1-6(3-7)5(9)4-2-8(4)6/h4-5,8-9H,2H2,1H3/t4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBJDXRZHWBCRSR-HCWXCVPCSA-N