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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
89221
Molecular Scaffold
dnd@@DjYrbhfjjjHEDIT`@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@@H](C1)[C@H]2[C@H]3[C@]1(C)[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-5-4-9(2)7-3-6(5)8(7)9/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HRTPOOAQZQTPOK-DMAGGPPCSA-N