Geometry & MOs

Info

ID:

215494

PubChem CID:

85084815

Reduced:

N3O4H25C29 (2)

Stoich.:

A3B4C25D29 (2)

Weight, g/mol:

959.471246

ΔHf, kcal/mol:

-1.47

Dipole, Da:

6.53

IP(EA), eV:

 -9.17(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC(=O)NC1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2C4C(C(C(O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)OC(C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)O

DOS

IR

Vibrations