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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
74005
Molecular Scaffold
dnD@@DjYrbZjjhA@a@qL@
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@@]1[C@](CC2)[C@@]2(C)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-7-3-5-9(2)6-4-8(7)9/h7-8H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBYFNMRGEWHCDW-VGMNWLOBSA-N