Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
19901
Molecular Scaffold
dfF@@@ReXSBJjjjJDdqE@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O=CN1[C@@H]2[C@H]1[C@H]1[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-2-7-5-3-1-4(3)6(5)7/h2-6H,1H2/t3-,4-,5-,6+,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ROYHMKMRTLOASI-QTSLKERKSA-N