Geometry & MOs

Info

ID:	61629
PubChem CID:	26711251
Reduced:	NO3C11H13 (2)
Stoich.:	AB3C11D13 (2)
Weight, g/mol:	455.162725
ΔH_f, kcal/mol:	-194.44
Dipole, Da:	4.37
IP(EA), eV:	-8.43(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-[(6-methoxypyridin-3-yl)amino]-2-oxoethyl]sulfanylpropanamide

Drug info:

PubChemData

Smile

CNC(=O)[C@H]1CN(C2=CC=CC=C2O1)C(=O)CCC3=CC(=C(C(=C3)OC)OC)OC

DOS

IR

Vibrations