Geometry & MOs

Info

ID:	167257
PubChem CID:	74798867
Reduced:	ClN4O4C24H34 (1)
Stoich.:	AB4C4D24E34 (1)
Weight, g/mol:	357.14483
ΔH_f, kcal/mol:	-108.96
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.151640
Charge, e:	1

Chem-info

IUPAC name:

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ium-4-ylmethyl)piperidin-2-one

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)C(=O)NCC2CCC3(O2)CC[NH+](CC3)CC4=C(C(=C(C=C4)OC)OC)Cl)C

DOS

IR

Vibrations