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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
70342
Molecular Scaffold
daT@@DjY|Xj[jjjh`dHhr@
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@@]12[C@H](C3)C[C@H]3C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-9-5-8(9)4-6-2-7(9)3-6/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
DOYLFOPSUXAZCO-ABIFROTESA-N