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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
90328
Molecular Scaffold
daT@@DjYRhfkjjjh`TPeTABAbX
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](C1)[C@H]2[C@H]3[C@]1[CH]C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H13/c1-5-4-6-2-3-7-8(5)9(6)7/h2,5-9H,3-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VYZDQPPHGRQKMG-ZEBDFXRSSA-N