Geometry & MOs

Info

ID:	42212
PubChem CID:	8149312
Reduced:	O3N4C19H27 (1)
Stoich.:	A3B4C19D27 (1)
Weight, g/mol:	394.180053
ΔH_f, kcal/mol:	-44.71
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754056
Charge, e:	1

Chem-info

IUPAC name:

2-methoxyethyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=C(ON=C2C)C

DOS

IR

Vibrations