Geometry & MOs

Info

ID:

84491

PubChem CID:

49866824

Reduced:

O4N5H16C17 (1)

Stoich.:

A4B5C16D17 (1)

Weight, g/mol:

355.128054

ΔHf, kcal/mol:

-47.35

Dipole, Da:

2.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.270250

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4Z)-2-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CC3=CN=CN3)N)CC(=O)O)[O-]

DOS

IR

Vibrations