Geometry & MOs

Info

ID:	88828
PubChem CID:	49957036
Reduced:	BrFSN3O3C27H27 (1)
Stoich.:	ABCD3E3F27G27 (1)
Weight, g/mol:	411.179421
ΔH_f, kcal/mol:	-107.32
Dipole, Da:	9.08
IP(EA), eV:	-8.83(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(azepane-1-carbonyl)phenyl]-2-(2-nitrophenoxy)propanamide

Drug info:

PubChemData

Smile

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)NC2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations