Geometry & MOs

Info

ID:	193415
PubChem CID:	78391579
Reduced:	STcN2O3C9H16 (1)
Stoich.:	ABC2D3E9F16 (1)
Weight, g/mol:	720.132649
ΔH_f, kcal/mol:	95.04
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.988222
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one

Drug info:

PubChemData

Smile

CCOC(=O)C(CS)NC(=C(C)N=O)C.[Tc]

DOS

IR

Vibrations