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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
49653
Molecular Scaffold
dnf@@@Ri^LJjZjjh`dPeT@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O=C[C@@H]1N2[C@@H]1[C@@H](C1)[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-3-6-7-5-1-4(5)2-8(6)7/h3-8H,1-2H2/t4-,5+,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
URRHADLPZOPLGB-VZFHVOOUSA-N