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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
41588
Molecular Scaffold
dit@@DjYUBkfFjjjbAQDQP@
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](CCC3)[C@@H]3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-6-7(3-1)9-5-4-8(6)9/h6-9H,1-5H2/t6-,7+,8+,9-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQOHNGIVDVCZEF-OJOKCITNSA-N