Geometry & MOs

Info

ID:	88837
PubChem CID:	49957211
Reduced:	BrSN3O3H26C27 (1)
Stoich.:	ABC3D3E26F27 (1)
Weight, g/mol:	531.11913
ΔH_f, kcal/mol:	-44.76
Dipole, Da:	4.31
IP(EA), eV:	-8.82(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CC(=CC=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)Br)OCCC4=CC=CC=C4

DOS

IR

Vibrations