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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
114792
Molecular Scaffold
dnD@@Di[pjYjjdQD`@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
CC[C@@H]1[C@@H]2C=CC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-7-6-8-4-3-5-9(7)8/h3,5,7-9H,2,4,6H2,1H3/t7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LEIZZDMRJHURHR-VGMNWLOBSA-N