Geometry & MOs

Info

ID:

80246

PubChem CID:

49833713

Reduced:

S2F6N8O10C24H25 (1)

Stoich.:

A2B6C8D10E24F25 (1)

Weight, g/mol:

434.164917

ΔHf, kcal/mol:

-563.14

Dipole, Da:

11.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.818627

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R)-2-borono-2-[[2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]acetyl]amino]ethyl]-2-hydroxybenzoate

Drug info:

PubChemData

Smile

CC1=NN2CCOCC2=[N+]1CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations