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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
36723
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H10N2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 0%
N: 10.5263157894737%
Weight
122.17
Programa de Cálculo
G16
SMILES
N#CCN[C@@H]1C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c8-5-6-9-7-3-1-2-4-7/h1,3,7,9H,2,4,6H2/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BVMZUEZWHCVQEW-SSDOTTSWSA-N