Geometry & MOs

Info

ID:	359278
PubChem CID:	127297874
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	288.133474
ΔH_f, kcal/mol:	-49.88
Dipole, Da:	1.74
IP(EA), eV:	-8.49(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1,2,4-triazol-1-yl)pyridin-3-yl]-1,4-oxazepane-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CCSCC2)NC(=O)NCC3CCOC4=CC=CC=C34

DOS

IR

Vibrations