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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
77375
Molecular Scaffold
dfD@@DjYBrbjjjdbT`@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@@]2(C)[C@H]3[C@]1(C)[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-5-8(2)4-6-7(8)9(5,6)3/h5-7H,4H2,1-3H3/t5-,6+,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AVAFPGVHBYCCLZ-DMAGGPPCSA-N