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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34063
Molecular Scaffold
dnf@@@RiVDJbZjjk@TPhC~DKFp
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@@]1(C2)N3[C@@H]1[C@]2[CH]C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c8-4-7-3-5-1-2-9(7)6(5)7/h1,5-6,9H,2-3H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LXORUJWKBRRSHB-DSYKOEDSSA-N