Geometry & MOs

Info

ID:

215431

PubChem CID:

85084723

Reduced:

PO3C17H19 (3)

Stoich.:

AB3C17D19 (3)

Weight, g/mol:

908.329409

ΔHf, kcal/mol:

-377.9

Dipole, Da:

6.76

IP(EA), eV:

 -9.08(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-5-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1CC(C(CC1COP(OCC2=CC=CC=C2)OCC3=CC=CC=C3)COP(OCC4=CC=CC=C4)OCC5=CC=CC=C5)COP(OCC6=CC=CC=C6)OCC7=CC=CC=C7

DOS

IR

Vibrations