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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
33845
Molecular Scaffold
dnf@@@RiiLPjZjjj@`@
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)N2C2(CC2)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N2/c8-4-7-3-6(1-2-6)9(7)5-7/h9H,1-3,5H2/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBPINOAHHKWGJT-SSDOTTSWSA-N