Geometry & MOs

Info

ID:	62904
PubChem CID:	26737576
Reduced:	ClNO4H22C30 (1)
Stoich.:	ABC4D22E30 (1)
Weight, g/mol:	444.047747
ΔH_f, kcal/mol:	-44.83
Dipole, Da:	6.74
IP(EA), eV:	-9.3(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-dichloro-5-fluorobenzamide

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CC(=C1)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4=C(C5=CC=CC=C5)C6=CC=CC=C6)Cl

DOS

IR

Vibrations