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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
80672
Molecular Scaffold
daT@@DjYlHj[jjjk@THd@
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]([C@H]1C2)[C@@H]1[C@@H]2C1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-5-7-4-8(9(5)7)6-2-3-6/h5-9H,2-4H2,1H3/t5-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PJJBWVQILXPCBZ-ZLNHGNLKSA-N