Geometry & MOs

Info

ID:

427772

PubChem CID:

135162435

Reduced:

O5N6C24H28 (1)

Stoich.:

A5B6C24D28 (1)

Weight, g/mol:

636.197788

ΔHf, kcal/mol:

-98.25

Dipole, Da:

7.98

IP(EA), eV:

 -9.1(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,5R)-5-[1-cyano-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(N1CC(C1)(CC#N)N2C3=CC=NC(=O)C3=C(N2)NC4=CC=C(C=C4)C(=O)OC)O

DOS

IR

Vibrations