Geometry & MOs

Info

ID:

297052

PubChem CID:

117607242

Reduced:

ON5H43C68 (1)

Stoich.:

AB5C43D68 (1)

Weight, g/mol:

613.248267

ΔHf, kcal/mol:

310.4

Dipole, Da:

3.84

IP(EA), eV:

 -8.21(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2C4=CC(=CC(=C4)C5=CC6=C(C=C5)OC7=C6C=C(C=C7)C8=CC=C(C=C8)C9=CC=C(C=C9)N1C2=CC=CC=C2C2=CC=CC=C21)C1=NC2=CC=CC=C2N1C1=CC=CC=C1

DOS

IR

Vibrations