Geometry & MOs

Info

ID:	41353
PubChem CID:	8145711
Reduced:	FO3N4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	426.185138
ΔH_f, kcal/mol:	-143.35
Dipole, Da:	2.19
IP(EA), eV:	-8.72(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CN3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations