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January 28, 2026
C6H7N3
Datos Químicos de C6H7N3
ID
71023
Molecular Scaffold
dau@@@YJfuBRbZnjjjh`TIHTABYcH
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@]1(C2)[C@@H]3N4[C@H]1[C@@]23[N][CH]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c7-5-1-6-3(5)9(2-8-6)4(5)6/h2-4,8-9H,1,7H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPHWQQQGUDBZKT-GUCUJZIJSA-N