Geometry & MOs

Info

ID:	323715
PubChem CID:	126675808
Reduced:	O7N9C12H19 (1)
Stoich.:	A7B9C12D19 (1)
Weight, g/mol:	444.11775
ΔH_f, kcal/mol:	-92.18
Dipole, Da:	5.03
IP(EA), eV:	-10.16(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-5-methyl-2-oxohexan-3-yl]-6-(4-methylsulfonylphenyl)-1,3-benzothiazole-2-carboxamide

Drug info:

PubChemData

Smile

C1[C@H]([C@H](C([C@@H](C1N=[N+]=[N-])O[C@@H]2C([C@H]([C@@H](C(O2)CO)O)O)N=[N+]=[N-])O)O)N=[N+]=[N-]

DOS

IR

Vibrations