Geometry & MOs

Info

ID:

329452

PubChem CID:

126736870

Reduced:

Cl2N3F4O5C36H47 (1)

Stoich.:

A2B3C4D5E36F47 (1)

Weight, g/mol:

685.329392

ΔHf, kcal/mol:

-473.03

Dipole, Da:

7.19

IP(EA), eV:

 -8.78(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2CN(C[C@]2(C(=O)N3CCC(CC3)C4=C(C=C(C=C4)C(F)(F)F)N5CCC(CC5)C(=O)O)F)C6CCC(CC6)O.Cl.Cl

DOS

IR

Vibrations