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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
78863
Molecular Scaffold
dat@@DjfTkBkfzjjjbaIJWP@
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]1[C@@H]2C3(CC3)[C@H]3[C@@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-4-5-6-7(4)9(2-3-9)8(5)6/h4-8H,2-3H2,1H3/t4-,5-,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KTWVUDPJKULGGD-YQXRAVKXSA-N