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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66752
Molecular Scaffold
davH@BAIfWJIjynZjjjlaRdry@@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C[C@@]1([C@H]2[C@@H]34)N3[C@H]4[C@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-7-3-2(6(7)9)4-5(3)8(4)7/h2-5,8H,1H3/t2-,3-,4+,5-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CSPAKWLMZGOHBC-IQKRMLQVSA-N