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January 28, 2026
C7H8
Datos Químicos de C7H8
ID
3623
Molecular Scaffold
dnT@@DjYRlKFIjjji`TIEdIM@@
Molecular Formula
C7H8
Elemental Composition %
C: 46.6666666666667%
H: 53.3333333333333%
O: 0%
N: 0%
Weight
92.1405
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@H]3[C@H]1[C@H]1[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8/c1-2-4-3(1)6-5(2)7(4)6/h2-7H,1H2/t2-,3-,4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SISWWLYDYJKGQT-VXGWJHEQSA-N