Geometry & MOs

Info

ID:	293514
PubChem CID:	117392198
Reduced:	ClNO3C12H14 (1)
Stoich.:	ABC3D12E14 (1)
Weight, g/mol:	255.066221
ΔH_f, kcal/mol:	-90.85
Dipole, Da:	3.31
IP(EA), eV:	-9.0(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

Drug info:

PubChemData

Smile

CCC1=C(C2=C(C=C1C(=O)CNC)OCO2)Cl

DOS

IR

Vibrations