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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
107875
Molecular Scaffold
dfD@@DjYBRlJjjlaIB`@
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@@]1(C2)[C@@H]3[C@H]2[C@H]1[C@@H]3C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-3-9-4-6-7(9)5(2)8(6)9/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQFXIZZKAUQBJJ-ABRCCRIRSA-N