Geometry & MOs

Info

ID:	165142
PubChem CID:	74505181
Reduced:	BrN2O5H16C20 (1)
Stoich.:	AB2C5D16E20 (1)
Weight, g/mol:	396.241293
ΔH_f, kcal/mol:	-30.66
Dipole, Da:	23.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879501
Charge, e:	0

Chem-info

IUPAC name:

N-[4-hydroxy-1-(2-methylpropyl)azepan-3-yl]-4-phenylmethoxybenzamide

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1=CC2=CC(=C(C=C2Br)OC)OC)C3=CC=C(C=C3)C(=O)[O-]

DOS

IR

Vibrations