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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
75253
Molecular Scaffold
daT@@Di[lJfkfjjkDaRd@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
CC1=CC[C@]2(C3)[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-6-2-3-9-4-7(5-9)8(6)9/h2,7-8H,3-5H2,1H3/t7?,8-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JXAXVIHFHAWPMN-QJAFJHJLSA-N