Geometry & MOs

Info

ID:	30898
PubChem CID:	853736
Reduced:	BrN2O3H11C13 (1)
Stoich.:	AB2C3D11E13 (1)
Weight, g/mol:	249.136493
ΔH_f, kcal/mol:	-59.96
Dipole, Da:	5.22
IP(EA), eV:	-8.84(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-(2-hydroxyphenoxy)ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)O)OCC(=O)NC2=NC=C(C=C2)Br

DOS

IR

Vibrations