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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
111430
Molecular Scaffold
dne@@@YJexpjijjjbAPbeH@
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@@H]1N(C2)[C@H]2[C@@H]2N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N2/c1-2-4-6-7(8-6)5-3-9(4)5/h4-9H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PEDGOWUNOVVATB-AXMZGBSTSA-N