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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
41391
Molecular Scaffold
divD@LAdimmBknFfjjdI]@@
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
C1O[C@@]2(CO3)C3=NC[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-4-2-9-6(4)3-8-5(6)7-1/h4H,1-3H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XZMJCQAQKBPIIB-UJURSFKZSA-N