Geometry & MOs

Info

ID:	314854
PubChem CID:	126623742
Reduced:	ClF4N4C10H15 (1)
Stoich.:	AB4C4D10E15 (1)
Weight, g/mol:	368.135863
ΔH_f, kcal/mol:	-220.65
Dipole, Da:	4.76
IP(EA), eV:	-9.69(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-(1-benzothiophen-3-yl)-2-fluorophenyl]azepane-2-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](CN[C@@H]1C2=NNC(=N2)CCCC(F)(F)F)F.Cl

DOS

IR

Vibrations