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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
124530
Molecular Scaffold
gKT@ADiYi@@
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)c1nn(C)cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-6(2)7-4-5-9(3)8-7/h4-6H,1-3H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QOLDCHQHOOFRGQ-UHFFFAOYSA-N