Geometry & MOs

Info

ID:

440166

PubChem CID:

135230075

Reduced:

NSO6H17C23 (2)

Stoich.:

ABC6D17E23 (2)

Weight, g/mol:

1365.446165

ΔHf, kcal/mol:

-314.09

Dipole, Da:

15.51

IP(EA), eV:

 -8.79(-2.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2,6-dichloro-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations