Geometry & MOs

Info

ID:	314957
PubChem CID:	126624012
Reduced:	FO3N6C29H29 (1)
Stoich.:	AB3C6D29E29 (1)
Weight, g/mol:	480.074441
ΔH_f, kcal/mol:	-69.58
Dipole, Da:	12.51
IP(EA), eV:	-8.37(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=C1C=C(C=C2)NC3=CN=CN=C3)CC(=O)N4C[C@@H](C[C@H]4C(=O)NCCC5=CC=CC=C5)F

DOS

IR

Vibrations