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January 28, 2026
C7H10
Datos Químicos de C7H10
ID
2227
Molecular Scaffold
gGp@Di[Dujjb`@
Molecular Formula
C7H10
Elemental Composition %
C: 41.1764705882353%
H: 58.8235294117647%
O: 0%
N: 0%
Weight
94.1564
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10/c1-7-4-2-3-6(7)5-7/h2-3,6H,4-5H2,1H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RPUAXXBAHRTFJI-RQJHMYQMSA-N