Geometry & MOs

Info

ID:

81195

PubChem CID:

49854452

Reduced:

O2N7C30H43 (1)

Stoich.:

A2B7C30D43 (1)

Weight, g/mol:

749.305427

ΔHf, kcal/mol:

-24.5

Dipole, Da:

6.91

IP(EA), eV:

 -8.8(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCC(CC)N1CCC2(CC1)C[C@@H](N(C2)CC3=CC=C(C=C3)CN(CC4=NC=CN4)CC5=NC=CN5)C(=O)O

DOS

IR

Vibrations