Geometry & MOs

Info

ID:	192344
PubChem CID:	78258477
Reduced:	SO3N4H14C18 (1)
Stoich.:	AB3C4D14E18 (1)
Weight, g/mol:	417.172228
ΔH_f, kcal/mol:	39.26
Dipole, Da:	8.56
IP(EA), eV:	-8.98(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(azepan-1-yl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN=C(O2)SCC3=NC(=O)C4C=CC=CC4=N3

DOS

IR

Vibrations