Geometry & MOs

Info

ID:	133805
PubChem CID:	51591005
Reduced:	BrO5N6H12C19 (1)
Stoich.:	AB5C6D12E19 (1)
Weight, g/mol:	395.133734
ΔH_f, kcal/mol:	58.11
Dipole, Da:	4.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826753
Charge, e:	0

Chem-info

IUPAC name:

2-[benzenesulfonyl(1,3-thiazol-2-yl)amino]-N-[(2S)-5-methylhexan-2-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[C@@H]2N/C(=C/C3=CC(=C(C=C3)Br)[N+](=O)[O-])/C(=O)O2)NC(=C4N=CN=N4)[O-]

DOS

IR

Vibrations