Geometry & MOs

Info

ID:	88804
PubChem CID:	49956880
Reduced:	BrClN2O3C19H20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	560.14567
ΔH_f, kcal/mol:	-102.86
Dipole, Da:	3.47
IP(EA), eV:	-9.27(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-hexoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

Drug info:

PubChemData

Smile

CC(C)NC(=O)C1=CC=C(C=C1)NC(=O)C(C)OC2=C(C=C(C=C2)Cl)Br

DOS

IR

Vibrations