Geometry & MOs

Info

ID:	236156
PubChem CID:	92711742
Reduced:	FSN2O3C27H27 (1)
Stoich.:	ABC2D3E27F27 (1)
Weight, g/mol:	454.12819
ΔH_f, kcal/mol:	-127.26
Dipole, Da:	5.42
IP(EA), eV:	-8.94(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCC3=C([C@H]2C4=CC=C(C=C4)F)SC5=C3CCCC5

DOS

IR

Vibrations