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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
112081
Molecular Scaffold
dnD@@DiUJjYjjdJT`@
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]1C=CC[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-7-4-3-5-8-6-9(7)8/h3-4,7-9H,2,5-6H2,1H3/t7-,8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPKXPSPELGPSGE-XHNCKOQMSA-N