Geometry & MOs

Info

ID:	62532
PubChem CID:	26719841
Reduced:	OSCl2N2H10C13 (1)
Stoich.:	ABC2D2E10F13 (1)
Weight, g/mol:	445.095241
ΔH_f, kcal/mol:	6.99
Dipole, Da:	3.93
IP(EA), eV:	-8.74(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-methylsulfanylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

Drug info:

PubChemData

Smile

CSC1=CC=CC(=C1)NC(=O)C2=C(C=CC(=N2)Cl)Cl

DOS

IR

Vibrations