Geometry & MOs

Info

ID:	373177
PubChem CID:	131311141
Reduced:	ClNO3H6C9 (1)
Stoich.:	ABC3D6E9 (1)
Weight, g/mol:	225.092042
ΔH_f, kcal/mol:	-56.17
Dipole, Da:	7.59
IP(EA), eV:	-9.4(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)ethanamine

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)Cl)C(=O)C#N)O

DOS

IR

Vibrations