Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C9H12
Datos Químicos de C9H12
ID
37821
Molecular Scaffold
diL@@DjfmJSbiajjjjHEBQT`@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C1[C@@]2(CCC3)[C@]33[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-8-4-7-6(8)5-9(7,8)3-1/h6-7H,1-5H2/t6-,7-,8+,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HETVBDDHMDWRIB-RBXMUDONSA-N