Geometry & MOs

Info

ID:

432411

PubChem CID:

135172544

Reduced:

F3O8C37H47 (1)

Stoich.:

A3B8C37D47 (1)

Weight, g/mol:

693.317586

ΔHf, kcal/mol:

-477.08

Dipole, Da:

3.3

IP(EA), eV:

 -8.31(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-1-[[8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)C2CCC(CC2)CCCCC(F)(F)F)C3=CC(=C(C=C3)OCCOC(=O)C(=C)CO)OCCOC(=O)C(=C)CO

DOS

IR

Vibrations