Geometry & MOs

Info

ID:

81101

PubChem CID:

49854353

Reduced:

S2N9O12C27H35 (1)

Stoich.:

A2B9C12D27E35 (1)

Weight, g/mol:

733.310512

ΔHf, kcal/mol:

-400.93

Dipole, Da:

8.35

IP(EA), eV:

 -8.31(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NC3=NN=C(S3)S(=O)(=O)N)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

DOS

IR

Vibrations