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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
81213
Molecular Scaffold
daT@@Di[lJfkfjjkDQRd@
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@@H]([C@H]1C2)[C@@]22[C@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-6-7-5-9(6)4-2-3-8(7)9/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OIBWDAAPQPZFNI-HXFLIBJXSA-N