Geometry & MOs

Info

ID:	37970
PubChem CID:	8025988
Reduced:	SN5C24H25 (1)
Stoich.:	AB5C24D25 (1)
Weight, g/mol:	345.174908
ΔH_f, kcal/mol:	142.22
Dipole, Da:	5.4
IP(EA), eV:	-8.58(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=CC=C(C=C2)CSC3=NN=C(N3CC4=CC=CC=C4)C5CC5)C

DOS

IR

Vibrations