Geometry & MOs

Info

ID:

191389

PubChem CID:

78141990

Reduced:

N2S2O17C57H66 (1)

Stoich.:

A2B2C17D57E66 (1)

Weight, g/mol:

615.203922

ΔHf, kcal/mol:

-585.2

Dipole, Da:

7.01

IP(EA), eV:

 -5.84(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[[8-(hydroxymethyl)-2-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-4-yl]methyl]thiourea

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)COC3=C(C=C(C=C3)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCCS(=O)(=O)O)C=CC6=[N+](C7=CC=CC=C7C6(C)C)CCCS(=O)(=O)O)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations