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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
40796
Molecular Scaffold
diT@@DiUxjxVjjjBP@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C(C1)C1[C@@H]1CC=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-4-8(5-3-1)9-6-7-9/h1-2,8-9H,3-7H2/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DFVNMKGXTHPRJM-QMMMGPOBSA-N