Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
91087
Molecular Scaffold
daU@@@IJf[JIfzjjjHEDQL`_pdXR@
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
O[C@@H](C1)[C@]2N1[C@@H](C1)[C@@H]1[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N2O/c9-5-2-8-4-1-3(4)7-6(5)8/h3-9H,1-2H2/t3-,4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QKXJNIYVBFOHOJ-ARQDHWQXSA-N