Geometry & MOs

Info

ID:

215725

PubChem CID:

85085154

Reduced:

ClPO12C76H108 (1)

Stoich.:

ABC12D76E108 (1)

Weight, g/mol:

1280.658546

ΔHf, kcal/mol:

-613.8

Dipole, Da:

4.25

IP(EA), eV:

 -9.04(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[2-[[5-amino-2-[[5-amino-2-[2-[[6-amino-2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC1=CC=CC=C1)OC2C(C(C(C(C2OCC3=CC=CC=C3)Cl)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC(=O)CCCCCCCCCCCCCCC

DOS

IR

Vibrations