Geometry & MOs

Info

ID:	133657
PubChem CID:	51570699
Reduced:	SN2O4C21H21 (1)
Stoich.:	AB2C4D21E21 (1)
Weight, g/mol:	396.173231
ΔH_f, kcal/mol:	-126.4
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113253
Charge, e:	0

Chem-info

IUPAC name:

3-(3,6-dicyclopropyl-1-methylpyrazolo[3,4-b]pyridin-4-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC4=CC=CC=C4OC3=[NH2+]

DOS

IR

Vibrations