Geometry & MOs

Info

ID:	49864
PubChem CID:	11534015
Reduced:	Br2O2N3H10C15 (1)
Stoich.:	A2B2C3D10E15 (1)
Weight, g/mol:	545.043952
ΔH_f, kcal/mol:	84.41
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837368
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6S)-6-[4-(7-ethenyl-5-sulfooxy-1,3-benzoxazol-2-yl)-2,3-difluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Br)Br)OC(C(=O)[C]2[CH][CH][CH][CH]2)N3C=NC=N3

DOS

IR

Vibrations