Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C9H12
Datos Químicos de C9H12
ID
71583
Molecular Scaffold
daT@@DiYRZfkfjjkDeId@
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]3C=CC[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-9-5-6-7(9)3-2-4-8(6)9/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PYUXFHQSHPBBTG-HXFLIBJXSA-N