Geometry & MOs

Info

ID:	369522
PubChem CID:	127334292
Reduced:	ON5C18H25 (1)
Stoich.:	AB5C18D25 (1)
Weight, g/mol:	288.104482
ΔH_f, kcal/mol:	16.86
Dipole, Da:	5.58
IP(EA), eV:	-8.48(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-pyrazol-1-ylpyridin-2-yl)-(1,4-thiazepan-4-yl)methanone

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=NC=C(C=C2)CNC(=O)C3(CCC3)C#N

DOS

IR

Vibrations