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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
123652
Molecular Scaffold
diw@@@bdiUWB[nFZjfdY]@@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
C([C@H]12)[C@H]2Nc2c1cn[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c1-3-4-2-7-9-6(4)8-5(1)3/h2-3,5H,1H2,(H2,7,8,9)/t3-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VOKQKKXXXXXRIK-WVZVXSGGSA-N