Geometry & MOs

Info

ID:	42812
PubChem CID:	8150044
Reduced:	SN3O3C19H28 (1)
Stoich.:	AB3C3D19E28 (1)
Weight, g/mol:	378.185138
ΔH_f, kcal/mol:	-118.66
Dipole, Da:	16.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788606
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)[NH+]3CCCCCCC3)C

DOS

IR

Vibrations