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January 28, 2026
C7H10
Datos Químicos de C7H10
ID
3333
Molecular Scaffold
dnD@@DiYJbYjjdQE@@
Molecular Formula
C7H10
Elemental Composition %
C: 41.1764705882353%
H: 58.8235294117647%
O: 0%
N: 0%
Weight
94.1564
Programa de Cálculo
G16
SMILES
C1[C@@H]2C=CCC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10/c1-2-4-7-5-6(7)3-1/h1,3,6-7H,2,4-5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WJSPKNSMGLBHBW-NKWVEPMBSA-N