Geometry & MOs

Info

ID:	187310
PubChem CID:	77557018
Reduced:	SN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	431.034757
ΔH_f, kcal/mol:	-99.93
Dipole, Da:	4.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767397
Charge, e:	1

Chem-info

IUPAC name:

methyl 6-[(4,5-dichloro-2-methylimidazol-1-yl)methyl]-1-ethyl-3-methyl-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C2C(C(=C(S2)CC3=CN=C4N3C=CC=C4)C(=O)OC)C(=O)N(C1=O)C

DOS

IR

Vibrations