Geometry & MOs

Info

ID:	223744
PubChem CID:	85335514
Reduced:	ClSN3O4C27H30 (1)
Stoich.:	ABC3D4E27F30 (1)
Weight, g/mol:	527.189707
ΔH_f, kcal/mol:	-109.82
Dipole, Da:	5.49
IP(EA), eV:	-9.62(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC1=CC=NC=C1)C(=O)OCC2CCCC(N2S(=O)(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations