Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C9H12
Datos Químicos de C9H12
ID
41274
Molecular Scaffold
diL@@DjfeFpRzajjjjHEBQC@@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C(C1)[C@@]2(C3)[C@@]1(C1)[C@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-9-4-6-3-8(1,9)5-7(6)9/h6-7H,1-5H2/t6-,7+,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NIJRNQABBNLIKJ-XAVMHZPKSA-N