Geometry & MOs

Info

ID:

141923

PubChem CID:

52952751

Reduced:

O5C18H28 (2)

Stoich.:

A5B18C28 (2)

Weight, g/mol:

299.126991

ΔHf, kcal/mol:

-471.48

Dipole, Da:

4.15

IP(EA), eV:

 -9.08(0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(2S)-2-(imidazol-1-ylmethyl)-5-oxopyrrolidin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO

DOS

IR

Vibrations