Geometry & MOs

Info

ID:

215240

PubChem CID:

85084414

Reduced:

O18C37H40 (1)

Stoich.:

A18B37C40 (1)

Weight, g/mol:

772.31804

ΔHf, kcal/mol:

-726.92

Dipole, Da:

5.89

IP(EA), eV:

 -10.08(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[8-[3-(diaminomethylideneamino)propyl]-5-[4-[[2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC(=O)OCC12C(C(C(C(C13C(C(C(=O)C2OC(=O)C)C(O3)(C)COC(=O)C4=CC=CC=C4)OC(=O)C)(C)O)OC(=O)C5=COC=C5)OC(=O)C)OC(=O)C

DOS

IR

Vibrations