Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44591
Molecular Scaffold
divH@NAIfUIf{aZjjhdaQetABIeX
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=C1[C@]([CH]C2)[C@@H]3N2[C@@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-6-3-5-7-4(6)1-2-8(5)7/h1,4-5,7-8H,2-3H2/t4-,5+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RLWCUFLBCOEMAQ-HBPOCXIASA-N