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January 28, 2026
C6H9N3
Datos Químicos de C6H9N3
ID
124877
Molecular Scaffold
dag@@@adi]lInfjf@@
Molecular Formula
C6H9N3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
C[C@]1(c2c[nH]nc2)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N3/c1-6(4-7-6)5-2-8-9-3-5/h2-3,7H,4H2,1H3,(H,8,9)/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BNUWVSWFCPDZPC-LURJTMIESA-N