Geometry & MOs

Info

ID:	167113
PubChem CID:	74782684
Reduced:	SO3N4C21H31 (1)
Stoich.:	AB3C4D21E31 (1)
Weight, g/mol:	401.188546
ΔH_f, kcal/mol:	-92.24
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923779
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopentyl-N-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-thiophen-2-ylpyrazol-3-yl]acetamide

Drug info:

PubChemData

Smile

CCC(=O)NC1=CC(=C(C=C1)S(=O)(=O)NCC(C2=CC=CN2C)[NH+]3CCCC3)C

DOS

IR

Vibrations