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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
41571
Molecular Scaffold
dit@@DjYTfhVzjjjbAQBcH@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C1[C@H]2[C@@H](CC3)C[C@@H]3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-7-5-6(1)8-3-4-9(7)8/h6-9H,1-5H2/t6-,7+,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WDCBAELLKZPSQD-KZVJFYERSA-N