Geometry & MOs

Info

ID:	192443
PubChem CID:	78269262
Reduced:	SN4O8C19H23 (1)
Stoich.:	AB4C8D19E23 (1)
Weight, g/mol:	292.088164
ΔH_f, kcal/mol:	-273.39
Dipole, Da:	4.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753259
Charge, e:	0

Chem-info

IUPAC name:

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)C)N)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3

DOS

IR

Vibrations