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January 28, 2026
C9H10
Datos Químicos de C9H10
ID
41106
Molecular Scaffold
dit@@DiZ_JKfEjjilRYJP@
Molecular Formula
C9H10
Elemental Composition %
C: 47.3684210526316%
H: 52.6315789473684%
O: 0%
N: 0%
Weight
118.178
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]2[C@]11C=C[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-4-9-5-2-7(1)8(9)3-6-9/h1-2,4-5,7-8H,3,6H2/t7?,8-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JGCGVZZIHLYNJV-QJAFJHJLSA-N