Geometry & MOs

Info

ID:	42804
PubChem CID:	8150034
Reduced:	SN3O4C19H28 (1)
Stoich.:	AB3C4D19E28 (1)
Weight, g/mol:	393.172228
ΔH_f, kcal/mol:	-150.47
Dipole, Da:	19.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785374
Charge, e:	0

Chem-info

IUPAC name:

2-methoxyethyl 2-(azocan-1-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCCCCCC3)C(=O)OCCOC

DOS

IR

Vibrations