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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
68352
Molecular Scaffold
dad@@DiUjZnejj@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C[C@]1(C2)C=CC=C[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-9-5-3-2-4-8(6-9)7-9/h2-5,8H,6-7H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGWCHXHWRUNVBI-UHFFFAOYSA-N