Geometry & MOs

Info

ID:

423969

PubChem CID:

135120896

Reduced:

O4N9C35H43 (1)

Stoich.:

A4B9C35D43 (1)

Weight, g/mol:

351.114983

ΔHf, kcal/mol:

-67.65

Dipole, Da:

5.34

IP(EA), eV:

 -8.51(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-chloro-6-fluoro-3-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)C5=CC=C(C=C5)CN6C=NN=N6)C(C)C

DOS

IR

Vibrations