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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17750
Molecular Scaffold
dnV@@@RimLPbZfjjjjBPdVPd@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@@H]3[C@H]2N2[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c8-6-1-2-3(6)4-5(6)7(2)4/h2-5,7-8H,1H2/t2-,3+,4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IZGWRXWLOAYFHT-ZSNZIGRDSA-N