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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
88535
Molecular Scaffold
daV@@@RgiaJynjjjhb@@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CN(C1)[C@@H]1C1(C2)CC2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-9-5-7(9)8-2-6(3-8)4-8/h6-7H,2-5H2,1H3/t6?,7-,8?,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JSMYOAQDHBGTBR-LDIRUYLGSA-N