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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
80723
Molecular Scaffold
gJx@@eKEcUThe@@
Molecular Formula
C7H10N2
Elemental Composition %
C: 36.8421052631579%
H: 52.6315789473684%
O: 0%
N: 10.5263157894737%
Weight
122.17
Programa de Cálculo
G16
SMILES
CN1[C@@H]2[C@H](CC#N)C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-9-6-4-5(2-3-8)7(6)9/h5-7H,2,4H2,1H3/t5-,6+,7-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IMJMYUUGSYNELF-GHKVCSSESA-N