Geometry & MOs

Info

ID:	236154
PubChem CID:	92711739
Reduced:	FSN2O2C26H27 (1)
Stoich.:	ABC2D2E26F27 (1)
Weight, g/mol:	478.172642
ΔH_f, kcal/mol:	-77.87
Dipole, Da:	5.45
IP(EA), eV:	-8.4(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[(1S)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1NC(=O)N2CCC3=C([C@@H]2C4=CC=C(C=C4)F)SC5=C3CCCC5

DOS

IR

Vibrations