Geometry & MOs

Info

ID:

440165

PubChem CID:

135230074

Reduced:

NSO6H17C23 (2)

Stoich.:

ABC6D17E23 (2)

Weight, g/mol:

870.155317

ΔHf, kcal/mol:

-317.49

Dipole, Da:

10.1

IP(EA), eV:

 -8.7(-2.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethyldisulfanyl]ethylcarbamoyl]-2-(3,6-dihydroxy-3H-xanthen-9-yl)benzoic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C3=C(C=C(C=C3)O)OC2=CC1O)C4=C(C=CC(=C4)C(=O)NCCSSCCNC(=O)C5=CC(=C(C=C5)C(=O)O)C6=C7C=CC(=O)C=C7OC8=C6C=CC(=C8)O)C(=O)O

DOS

IR

Vibrations