Geometry & MOs

Info

ID:	41849
PubChem CID:	8147310
Reduced:	NO5H21C25 (1)
Stoich.:	AB5C21D25 (1)
Weight, g/mol:	414.076851
ΔH_f, kcal/mol:	-108.5
Dipole, Da:	4.61
IP(EA), eV:	-8.49(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3/C(=C/C4=CC(=C(C(=C4)OC)O)OC)/C2=O

DOS

IR

Vibrations