Geometry & MOs

Info

ID:

177098

PubChem CID:

76135331

Reduced:

N5O6C37H45 (1)

Stoich.:

A5B6C37D45 (1)

Weight, g/mol:

963.429775

ΔHf, kcal/mol:

-219.59

Dipole, Da:

6.08

IP(EA), eV:

 -9.06(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[11-[3-(aminomethylideneamino)propyl]-14-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]butyl]-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)CCC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations