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January 28, 2026
C7H8
Datos Químicos de C7H8
ID
3613
Molecular Scaffold
dnd@@DjYrbhfjjjHIBJU@_p`Xf@
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@@]([CH]C2)[C@@H]3[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9/c1-2-5-6-3-4(1)7(5)6/h1,4-7H,2-3H2/t4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YYRSKMMLRRSPBR-BNHYGAARSA-N