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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
38676
Molecular Scaffold
dit@@DjWgJ[fFjjjbBEJSH@
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]1C[C@H](C1)C[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-6-2-7(1)4-9-5-8(9)3-6/h6-9H,1-5H2/t6?,7?,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NPHAOXAOJHCGKV-WZENYGAOSA-N