Geometry & MOs

Info

ID:

190372

PubChem CID:

77992965

Reduced:

SN7O10C38H61 (1)

Stoich.:

AB7C10D38E61 (1)

Weight, g/mol:

1277.528583

ΔHf, kcal/mol:

-486.08

Dipole, Da:

4.32

IP(EA), eV:

 -9.19(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-carboxy-5-[[4-carboxy-2-[[3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC(=O)O)N

DOS

IR

Vibrations