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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
66711
Molecular Scaffold
dff@@@RiXSBrbjjjh`VPeT@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
C[C@]1([C@@H]2[C@H]3[C@H]22)N3[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N2/c1-6-3-4-5(3)9(6)7(4,6)2-8/h3-5,9H,1H3/t3-,4+,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LDRFZAGCDAKDTR-FHKSGDNWSA-N