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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
20199
Molecular Scaffold
daV@@@RiUaJZnjjZbAQDUPG|IVM`
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C([CH]1)N2[C@@H]3C=C[C@]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9N/c1-2-6-7-5(1)3-4-8(6)7/h1-3,5-8H,4H2/t5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PUGDOEWANDVSPI-DSYKOEDSSA-N