Geometry & MOs

Info

ID:	192567
PubChem CID:	78286797
Reduced:	SN3O3C17H24 (1)
Stoich.:	AB3C3D17E24 (1)
Weight, g/mol:	349.146013
ΔH_f, kcal/mol:	-85.5
Dipole, Da:	14.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865987
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C[NH+]3CCCCCCC3)C(=O)OC

DOS

IR

Vibrations