Geometry & MOs

Info

ID:

179781

PubChem CID:

76532005

Reduced:

SN2O6C37H61 (1)

Stoich.:

AB2C6D37E61 (1)

Weight, g/mol:

819.376283

ΔHf, kcal/mol:

-228.02

Dipole, Da:

6.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752122

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-hydroxy-1-[1-[2-[[4-hydroxy-1-[1-[2-[[4-hydroxy-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

Drug info:

PubChemData

Smile

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCCOCCOC[N+](CC)(CC)CC)CCCC

DOS

IR

Vibrations