Geometry & MOs

Info

ID:	164850
PubChem CID:	74461950
Reduced:	BrSO2N3C19H25 (1)
Stoich.:	ABC2D3E19F25 (1)
Weight, g/mol:	396.167179
ΔH_f, kcal/mol:	-35.39
Dipole, Da:	13.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756300
Charge, e:	1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-1-[(3-oxo-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl)methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CSC(=N2)NC(=O)C(C)OC3=CC=C(C=C3)Br

DOS

IR

Vibrations