Geometry & MOs

Info

ID:	223719
PubChem CID:	85335474
Reduced:	ClSN3O5C25H32 (1)
Stoich.:	ABC3D5E25F32 (1)
Weight, g/mol:	513.174057
ΔH_f, kcal/mol:	-174.37
Dipole, Da:	10.96
IP(EA), eV:	-8.44(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(3-ethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride

Drug info:

PubChemData

Smile

CC(C1NC2CC(CCC2C(=O)N1C3=CC=C(C=C3)OC)Cl)N(C)S(=O)(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations