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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
18461
Molecular Scaffold
gGy@DDfWDujjVQ`@
Molecular Formula
C5H7NO2
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 13.3333333333333%
N: 6.66666666666667%
Weight
113.116
Programa de Cálculo
G16
SMILES
CO[C@H]([C@H]12)[C@H]2NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c1-8-4-2-3(4)6-5(2)7/h2-4H,1H3,(H,6,7)/t2-,3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QTRPODBOHVOINC-HZLVTQRSSA-N