Geometry & MOs

Info

ID:

224176

PubChem CID:

85339189

Reduced:

NSO14C51H59 (1)

Stoich.:

ABC14D51E59 (1)

Weight, g/mol:

942.325828

ΔHf, kcal/mol:

-481.56

Dipole, Da:

4.08

IP(EA), eV:

 -8.85(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[7-[4-(1,3-benzodioxol-5-yl)-6-phenylpyridin-2-yl]oxyheptanoylamino]-3-[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC(C(C2(C)C)(CC1OC(=O)C4C(NC(O4)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O)OC(=O)C7=CC=CC=C7)C8(COC8CC3OCSC)OC(=O)C)C)OC(=O)C

DOS

IR

Vibrations