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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
37758
Molecular Scaffold
diW@@@pdTRQJfyjZZ`h@
Molecular Formula
C6H7N3
Elemental Composition %
C: 37.5%
H: 43.75%
O: 0%
N: 18.75%
Weight
121.143
Programa de Cálculo
G16
SMILES
N=C(CN1)[C@H]2C1=NC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N3/c7-5-3-9-6-4(5)1-2-8-6/h1-2,4,7H,3H2,(H,8,9)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UJTFSSAZHPGMCJ-SCSAIBSYSA-N