Geometry & MOs

Info

ID:	88785
PubChem CID:	49956811
Reduced:	BrNH16C18 (1)
Stoich.:	ABC16D18 (1)
Weight, g/mol:	394.225643
ΔH_f, kcal/mol:	61.92
Dipole, Da:	3.91
IP(EA), eV:	-8.41(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepane-1-carbonyl)phenyl]-2-(2-methylphenoxy)butanamide

Drug info:

PubChemData

Smile

C1C=CC2C1C(NC3=C2C=C(C=C3)Br)C4=CC=CC=C4

DOS

IR

Vibrations