Geometry & MOs

Info

ID:	138770
PubChem CID:	52423314
Reduced:	SO2N4C18H31 (1)
Stoich.:	AB2C4D18E31 (1)
Weight, g/mol:	412.156912
ΔH_f, kcal/mol:	-80.1
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114988
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenyl-N-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](CNC(=O)[C@H](CCSC)NC(=O)N)C1=CC=CC=C1

DOS

IR

Vibrations