Geometry & MOs

Info

ID:	191174
PubChem CID:	78114524
Reduced:	O11C38H56 (1)
Stoich.:	A11B38C56 (1)
Weight, g/mol:	229.064688
ΔH_f, kcal/mol:	-457.03
Dipole, Da:	5.82
IP(EA), eV:	-9.48(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-hydroxy-4-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b][1,4]oxathiine-3-diazonium

Drug info:

PubChemData

Smile

CC1CC(=O)C(C(O1)OC2CC3(C4CC=C5C(C4(C(=O)CC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)CC(C(C5(C)C)O)O)C)OC(=O)C

DOS

IR

Vibrations