Geometry & MOs

Info

ID:

416182

PubChem CID:

135089191

Reduced:

N7O8C39H47 (1)

Stoich.:

A7B8C39D47 (1)

Weight, g/mol:

320.104003

ΔHf, kcal/mol:

-218.23

Dipole, Da:

5.51

IP(EA), eV:

 -9.21(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-chloro-1-methylpyrrol-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](COC2=CC=C(C[C@@H](C(=O)N1)NC(=O)C3=C4C(=NOC4=NC(=C3)C)C)C=C2)CC5=CC=CC=C5)C(C)C)[C@@H](C)O

DOS

IR

Vibrations