Geometry & MOs

Info

ID:	150188
PubChem CID:	53789875
Reduced:	S2O5C30H34 (1)
Stoich.:	A2B5C30D34 (1)
Weight, g/mol:	308.152478
ΔH_f, kcal/mol:	-176.28
Dipole, Da:	5.16
IP(EA), eV:	-8.73(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5R,7R)-5-ethenyl-7-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-one

Drug info:

PubChemData

Smile

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=CC=C(C=C2)C(CCC(=O)O)SC3=CC=CC=C3

DOS

IR

Vibrations