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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
107248
Molecular Scaffold
dfE@@@iJUaLHjjjiDaP@
Molecular Formula
C7H12N2
Elemental Composition %
C: 33.3333333333333%
H: 57.1428571428571%
O: 0%
N: 9.52380952380952%
Weight
124.186
Programa de Cálculo
G16
SMILES
CC[C@@]12N[C@H]2[C@H]2N[C@@]12C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-3-7-5(9-7)4-6(7,2)8-4/h4-5,8-9H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RMFAOSSVJSMOPD-GBNDHIKLSA-N