Geometry & MOs

Info

ID:

80039

PubChem CID:

49832369

Reduced:

F2O7C35H36 (1)

Stoich.:

A2B7C35D36 (1)

Weight, g/mol:

482.215176

ΔHf, kcal/mol:

-329.4

Dipole, Da:

4.91

IP(EA), eV:

 -9.81(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,3R,4R)-3-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

Drug info:

PubChemData

Smile

C[C@]12C[C@@H](C3(C(C1CC[C@@]2(C4=C(C=CC(=C4)OCC5=CC=CC=C5)C(=O)O)C(=O)CO)C[C@@H](C6=CC(=O)C=C[C@@]63C)F)F)O

DOS

IR

Vibrations