Geometry & MOs

Info

ID:	156588
PubChem CID:	56371257
Reduced:	O3N4C17H20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	491.103018
ΔH_f, kcal/mol:	-54.78
Dipole, Da:	4.4
IP(EA), eV:	-9.34(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

C1CCC(=CC1)CCNC(=O)COC(=O)C2=CN3C=NN=C3C=C2

DOS

IR

Vibrations