Geometry & MOs

Info

ID:	88814
PubChem CID:	49956993
Reduced:	FISN3O3H17C22 (1)
Stoich.:	ABCD3E3F17G22 (1)
Weight, g/mol:	545.13478
ΔH_f, kcal/mol:	-64.55
Dipole, Da:	8.07
IP(EA), eV:	-8.98(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)F)I

DOS

IR

Vibrations