Geometry & MOs

Info

ID:	79644
PubChem CID:	49829827
Reduced:	BrN2O3C19H21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	422.190223
ΔH_f, kcal/mol:	-66.79
Dipole, Da:	3.28
IP(EA), eV:	-8.85(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C=C1)OCO2)NC(=O)CN(C)CC3=CC=CC=C3Br

DOS

IR

Vibrations