Geometry & MOs

Info

ID:

420381

PubChem CID:

135112854

Reduced:

ClN6O8C36H47 (1)

Stoich.:

AB6C8D36E47 (1)

Weight, g/mol:

380.184841

ΔHf, kcal/mol:

-335.25

Dipole, Da:

9.69

IP(EA), eV:

 -9.27(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3=C(C=CC(=C3)Cl)OC)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations