Geometry & MOs

Info

ID:	141094
PubChem CID:	52817186
Reduced:	ON6C23H29 (1)
Stoich.:	AB6C23D29 (1)
Weight, g/mol:	401.01718
ΔH_f, kcal/mol:	83.46
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752363
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chlorothiophen-2-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NN(C=C3)CC4=CC=CC=N4

DOS

IR

Vibrations