Geometry & MOs

Info

ID:

80208

PubChem CID:

49833537

Reduced:

BN3O5H22C23 (1)

Stoich.:

AB3C5D22E23 (1)

Weight, g/mol:

432.173076

ΔHf, kcal/mol:

-166.62

Dipole, Da:

1.9

IP(EA), eV:

 -8.56(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(3R)-3-[[2-[4-[(2-aminopyridin-1-ium-1-yl)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Drug info:

PubChemData

Smile

B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)[O-])NC(=O)CC3=CC=C(C=C3)C[N+]4=CC=CC=C4N)O

DOS

IR

Vibrations