Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C9H12
Datos Químicos de C9H12
ID
71050
Molecular Scaffold
dnd@@DjYrbhfjjjpEDI@a@qL@
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@@]1(C2)[C@@]3(C)[C@@H]1[C@]2[CH]C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H13/c1-8-4-3-6-5-9(8,2)7(6)8/h3,6-7H,4-5H2,1-2H3/t6-,7-,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GHROYTHURQSUBI-BGZDPUMWSA-N