Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
18895
Molecular Scaffold
dnV@@@RiVDJbZfjjjjAQDQRd@
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[C@@]1(C2)[C@@H]3[C@@H]4N2[C@@H]4[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c8-6-1-7-4-2(6)3(6)5(4)7/h2-5,7-8H,1H2/t2-,3+,4+,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HKDNKQPFIMUSRX-CXHRGSOZSA-N