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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
38596
Molecular Scaffold
diL@@DjYgNIbFfjjjjXIDRYBSH@
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]1C2)[C@H]3[C@@H]1[C@H]1[C@@H]2[C@@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-4-2-7-6-3-8(5(1)6)9(4)7/h4-9H,1-3H2/t4-,5-,6-,7+,8+,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KXIQASCDDPFDKO-ZQBLYPSISA-N