Geometry & MOs

Info

ID:	133403
PubChem CID:	51521288
Reduced:	S2O3N5C16H17 (1)
Stoich.:	A2B3C5D16E17 (1)
Weight, g/mol:	464.095476
ΔH_f, kcal/mol:	-37.29
Dipole, Da:	8.97
IP(EA), eV:	-8.54(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Drug info:

PubChemData

Smile

CNC1=NN=C(S1)SCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O

DOS

IR

Vibrations