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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
92013
Molecular Scaffold
daT@@DjYtpj[jjjh`TQHR@
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]1[C@H](C2)[C@H]2[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-5-2-6-3-8(6)9-4-7(5)9/h5-9H,2-4H2,1H3/t5-,6+,7-,8+,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FFAUAAOBSPEBDQ-KVEIKIFDSA-N