Geometry & MOs

Info

ID:

224177

PubChem CID:

85339192

Reduced:

SN6O11C50H50 (1)

Stoich.:

AB6C11D50E50 (1)

Weight, g/mol:

950.591301

ΔHf, kcal/mol:

-273.97

Dipole, Da:

11.85

IP(EA), eV:

 -8.91(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=C3)OCCCCCCC(=O)NC(CC4=CC=C(C=C4)OCCCNC(=O)C5=CN=C(C=C5)NN=CC6=CC=CC=C6S(=O)(=O)O)C(=O)O)C7=CC=CC=C7

DOS

IR

Vibrations