Geometry & MOs

Info

ID:	42885
PubChem CID:	8150138
Reduced:	SN3O3C23H26 (1)
Stoich.:	AB3C3D23E26 (1)
Weight, g/mol:	420.12043
ΔH_f, kcal/mol:	-66.32
Dipole, Da:	17.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784069
Charge, e:	1

Chem-info

IUPAC name:

2-[(1S)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@H](C)[NH+]3CCC(=CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations