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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
51338
Molecular Scaffold
dfF@@@RiXSBJjjjHEDQD`@
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
O=CO[C@@H]1[C@@H](C2)[C@H]3N2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-2-9-6-3-1-7-4(3)5(6)7/h2-7H,1H2/t3-,4+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RAPPBJWOPXXLCZ-BGPJRJDNSA-N