Geometry & MOs

Info

ID:	296955
PubChem CID:	117602570
Reduced:	SCl2N2O6H20C27 (1)
Stoich.:	AB2C2D6E20F27 (1)
Weight, g/mol:	400.13176
ΔH_f, kcal/mol:	-138.67
Dipole, Da:	3.52
IP(EA), eV:	-8.75(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-hydroxy-4-[[5-[4-(triazol-2-yl)phenyl]-1,2-oxazol-3-yl]methylamino]thiane-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=CO1)C2=C(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=CC=C(C=C4)OC)OS(=O)(=O)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations