Geometry & MOs

Info

ID:

421451

PubChem CID:

135116034

Reduced:

N6O6C37H40 (1)

Stoich.:

A6B6C37D40 (1)

Weight, g/mol:

330.194343

ΔHf, kcal/mol:

-168.73

Dipole, Da:

3.17

IP(EA), eV:

 -8.45(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N1)O)CC3=CNC4=CC=CC=C43)C(=O)CC5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations