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January 28, 2026
C7H12N2
Datos Químicos de C7H12N2
ID
111521
Molecular Scaffold
dne@@@kIHcHqBijjjlAPbP@
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]1[C@]21NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H13N2/c1-2-5-6-7(3-8-7)4-9(5)6/h5-6,8-9H,2-4H2,1H3/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCQCHKAQYILXCL-VQVTYTSYSA-N