Geometry & MOs

Info

ID:	41726
PubChem CID:	8146978
Reduced:	OS2N4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	391.159258
ΔH_f, kcal/mol:	56.94
Dipole, Da:	17.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928412
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH+]4CCC[C@H]4C5=CC=CN5C

DOS

IR

Vibrations