Geometry & MOs

Info

ID:

425129

PubChem CID:

135125258

Reduced:

O2N3C22H23 (1)

Stoich.:

A2B3C22D23 (1)

Weight, g/mol:

559.03882

ΔHf, kcal/mol:

-40.46

Dipole, Da:

5.22

IP(EA), eV:

 -8.14(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,4R,5S)-4-[5-[(Z)-2-(5-bromopyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-8,8-dihydroxy-4-methyl-8lambda4-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2(CCN(CC2)C(=O)N)OC3=C1C=C(C=C3)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations