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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
72018
Molecular Scaffold
dat@@DjYRhnifzjjjjBQBUSd@
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@@]12[C@H](C3)[C@H]4[C@@H]1[C@H]4[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-9-3-4-2-5(9)7-6(4)8(7)9/h4-8H,2-3H2,1H3/t4-,5-,6+,7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RDLWGZQPUPVZQY-FJYMVOSHSA-N