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January 28, 2026
C7H8
Datos Químicos de C7H8
ID
3536
Molecular Scaffold
dnd@@Di[pljfZjjIIbJT`@
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]3C=C[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8/c1-2-5-6-3-7(5)4(1)6/h1-2,4-7H,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NILHMXRWXNSLRH-UHFFFAOYSA-N