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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
49159
Molecular Scaffold
dnf@@@RieJrbZjjd`TQIT@
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
O=CC1=C[C@H]2N3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-3-4-1-6-5-2-8(6)7(4)5/h1,3,5-8H,2H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RZGKLCPDARPCBG-QYNIQEEDSA-N