Geometry & MOs

Info

ID:	138801
PubChem CID:	52427126
Reduced:	NSO6H14C18 (1)
Stoich.:	ABC6D14E18 (1)
Weight, g/mol:	524.128504
ΔH_f, kcal/mol:	-157.5
Dipole, Da:	2.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754285
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-chlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H](N[C@@H](S1)C2=CC=C(C=C2)OC(=O)C3=CC4=C(C=C3)OCO4)C(=O)[O-]

DOS

IR

Vibrations