Geometry & MOs

Info

ID:

233300

PubChem CID:

89649891

Reduced:

BrO2N4C17H21 (1)

Stoich.:

AB2C4D17E21 (1)

Weight, g/mol:

650.099587

ΔHf, kcal/mol:

-29.57

Dipole, Da:

1.22

IP(EA), eV:

 -9.46(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-2-oxo-3-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)sulfonylamino]pyrrolidin-1-yl]propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC[C@H]1C2=CN(N=N2)C3=CC=C(C=C3)Br

DOS

IR

Vibrations