Geometry & MOs

Info

ID:

160889

PubChem CID:

57390133

Reduced:

O13C40H44 (1)

Stoich.:

A13B40C44 (1)

Weight, g/mol:

439.136591

ΔHf, kcal/mol:

-500.3

Dipole, Da:

10.2

IP(EA), eV:

 -8.62(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[3-fluoro-4-[6-(pyrrolidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1([C@@H]([C@@H](C2=C3C(=C(C=C2O1)OC)C(=O)C4=C(O3)C=CC(=C4)OC)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C)C

DOS

IR

Vibrations