Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
18917
Molecular Scaffold
dnT@@DjUcDHjijjjjhRKHTi@@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O[C@]12[C@@H]3[C@@H]4[C@H]1[C@@H]4C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-7-3-1-2-4(5(2)7)6(3)7/h2-6,8H,1H2/t2-,3-,4+,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BFQJTDKQHMPCMR-JIOKVTTDSA-N