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January 28, 2026
C7H10N2
Datos Químicos de C7H10N2
ID
35870
Molecular Scaffold
dnF@@@Re[Bijjj@@
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#C[C@H]1NCCC11CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c8-5-6-7(1-2-7)3-4-9-6/h6,9H,1-4H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BHKZNUJKZFICJR-ZCFIWIBFSA-N