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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
109049
Molecular Scaffold
dnD@@DiYJbYjjdQE@@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
CCC1=C[C@@H](C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-7-3-4-8-6-9(8)5-7/h5,8-9H,2-4,6H2,1H3/t8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPCWJVZUYKXGCI-BDAKNGLRSA-N