Geometry & MOs

Info

ID:	134388
PubChem CID:	51689141
Reduced:	N3O4C12H18 (1)
Stoich.:	A3B4C12D18 (1)
Weight, g/mol:	460.1455
ΔH_f, kcal/mol:	-122.16
Dipole, Da:	2.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760889
Charge, e:	-1

Chem-info

IUPAC name:

2-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)NNC(=O)CC[NH2+]CCO)O

DOS

IR

Vibrations