Geometry & MOs

Info

ID:	40237
PubChem CID:	8143790
Reduced:	SN2O3C22H22 (1)
Stoich.:	AB2C3D22E22 (1)
Weight, g/mol:	358.195309
ΔH_f, kcal/mol:	-89.38
Dipole, Da:	2.48
IP(EA), eV:	-8.7(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3SC4=CC=CC=C4

DOS

IR

Vibrations