Geometry & MOs

Info

ID:	165473
PubChem CID:	74553633
Reduced:	N2O2C9H9 (2)
Stoich.:	A2B2C9D9 (2)
Weight, g/mol:	455.219549
ΔH_f, kcal/mol:	-97.89
Dipole, Da:	5.54
IP(EA), eV:	-9.05(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

COC(=O)C1=CN=C(C=C1)N2CC3C(C2)OC(=O)N3CC4=CC=CC=N4

DOS

IR

Vibrations