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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
94972
Molecular Scaffold
daT@@Djfhj[jjjk@dJd@
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@@H](CC1)[C@]2(C3)[C@@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-6-2-3-8-7-4-9(6,8)5-7/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
HUZRLTSXHCGEGD-KJMVCIMSSA-N