Geometry & MOs

Info

ID:	89415
PubChem CID:	49961524
Reduced:	IN2O2C13H17 (1)
Stoich.:	AB2C2D13E17 (1)
Weight, g/mol:	248.152478
ΔH_f, kcal/mol:	-42.3
Dipole, Da:	3.19
IP(EA), eV:	-9.08(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,4-diazepan-1-yl)-2-(3-methylphenoxy)ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCCNCC2)I

DOS

IR

Vibrations