Geometry & MOs

Info

ID:	164808
PubChem CID:	74457305
Reduced:	ON2F3C20H28 (1)
Stoich.:	AB2C3D20E28 (1)
Weight, g/mol:	435.138341
ΔH_f, kcal/mol:	-189.64
Dipole, Da:	10.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.942629
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenoxy)ethyl]-3-(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CCC2CCC[NH+](C2)CC3=CC=CC=C3C(F)(F)F

DOS

IR

Vibrations