Geometry & MOs

Info

ID:	230078
PubChem CID:	87570041
Reduced:	ClNOC21H25 (1)
Stoich.:	ABCD21E25 (1)
Weight, g/mol:	574.124203
ΔH_f, kcal/mol:	-6.87
Dipole, Da:	7.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.084322
Charge, e:	0

Chem-info

IUPAC name:

2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(3-methylsulfonyl-2-oxo-1-thiophen-3-ylpropyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC[N+]1(CC2=CC=CC=C2C1=O)CC(C)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations