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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
34124
Molecular Scaffold
dnf@@@RigBIjZjjk@THd@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
N#C[C@@]1(C2)[C@@H](C3)[C@H]2N3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-3-7-1-6-5(7)2-9(6)4-7/h5-6,9H,1-2,4H2/t5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MHASHVKLOAVJDE-LYFYHCNISA-N