Geometry & MOs

Info

ID:	49901
PubChem CID:	11534214
Reduced:	SN5O6C28H29 (1)
Stoich.:	AB5C6D28E29 (1)
Weight, g/mol:	564.105647
ΔH_f, kcal/mol:	-158.9
Dipole, Da:	8.71
IP(EA), eV:	-9.31(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(2-hydroxy-4-oxochromen-3-yl)-(4-hydroxyphenyl)methyl]-2-oxochromen-4-yl] 3,4-dihydroxybenzoate

Drug info:

PubChemData

Smile

CCC(=O)C1=CSC(=N1)NC(=O)[C@H]([C@@H](C)C2=CC=CC=C2)N3C(=O)[C@H](NC3=O)C4=CC=C(C=C4)OCC(=O)NC

DOS

IR

Vibrations