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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
106843
Molecular Scaffold
gJx@@eLmcUT@@
Molecular Formula
C7H10N2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 0%
N: 10.5263157894737%
Weight
122.17
Programa de Cálculo
G16
SMILES
CC[C@@]1(C2)NC[C@@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-2-7-3-6(7,4-8)5-9-7/h9H,2-3,5H2,1H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UHVAPHFMJACZHJ-RQJHMYQMSA-N