Geometry & MOs

Info

ID:

159155

PubChem CID:

57261709

Reduced:

N4O5H20C22 (1)

Stoich.:

A4B5C20D22 (1)

Weight, g/mol:

527.22024

ΔHf, kcal/mol:

-71.08

Dipole, Da:

7.34

IP(EA), eV:

 -8.91(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,5S)-5-[[[2-(diaminomethylideneamino)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1OC)C#CC2=C(C(=CC=C2)C(=O)O)O)CC3=CN=C(N=C3N)N

DOS

IR

Vibrations