Geometry & MOs

Info

ID:	292652
PubChem CID:	117356395
Reduced:	ClNO2C12H16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	241.086957
ΔH_f, kcal/mol:	-80.43
Dipole, Da:	2.92
IP(EA), eV:	-8.78(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2C(=CC(=C1CC(C)(C)N)Cl)OCO2

DOS

IR

Vibrations