Geometry & MOs

Info

ID:

9799

PubChem CID:

93404

Reduced:

SN3O7H18C24 (2)

Stoich.:

AB3C7D18E24 (2)

Weight, g/mol:

984.173092

ΔHf, kcal/mol:

-291.53

Dipole, Da:

9.46

IP(EA), eV:

 -8.84(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-hydroxy-4-[[2-hydroxy-4-[[4-[4-[[3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=CC(=C(C=C3)N=NC4=C(C=C(C5=CC=CC=C54)S(=O)(=O)O)O)O)OC)NC(=O)C6=CC(=C(C=C6)N=NC7=C(C=C(C8=CC=CC=C87)S(=O)(=O)O)O)O

DOS

IR

Vibrations