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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
68241
Molecular Scaffold
daT@@DjYlhfKjjji@TP@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@H](CC3)[C@H]3[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-9-4-6(5-9)7-2-3-8(7)9/h6-8H,2-5H2,1H3/t6?,7-,8+,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LFJDNBRXTXUJJB-FDNDLASISA-N