Geometry & MOs

Info

ID:	62911
PubChem CID:	26737593
Reduced:	S2O3N6C22H28 (1)
Stoich.:	A2B3C6D22E28 (1)
Weight, g/mol:	427.052418
ΔH_f, kcal/mol:	-32.44
Dipole, Da:	9.72
IP(EA), eV:	-8.72(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepan-1-ylsulfonyl)phenyl]-3,6-dichloropyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)SC)C)CC(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4

DOS

IR

Vibrations