Geometry & MOs

Info

ID:

224168

PubChem CID:

85339038

Reduced:

N3O5C20H23 (2)

Stoich.:

A3B5C20D23 (2)

Weight, g/mol:

871.397036

ΔHf, kcal/mol:

-236.64

Dipole, Da:

11.16

IP(EA), eV:

 -6.42(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC1=C(CCCC1=C2NC3=C(O2)C=CC=[N+]3CCCCCC(=O)ON4C(=O)CCC4=O)C5=NC6=C(O5)C=CC=[N+]6CCCCCC(=O)ON7C(=O)CCC7=O

DOS

IR

Vibrations