Geometry & MOs

Info

ID:	236142
PubChem CID:	92711714
Reduced:	NSO2C12H13 (2)
Stoich.:	ABC2D12E13 (2)
Weight, g/mol:	440.11254
ΔH_f, kcal/mol:	-112.47
Dipole, Da:	1.39
IP(EA), eV:	-8.64(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-(2-chlorophenyl)-1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(SC2=C1CCN([C@H]2C3=CC=C(C=C3)OC)C(=O)NC4=C(SC=C4)C(=O)OC)C

DOS

IR

Vibrations