Geometry & MOs

Info

ID:

186117

PubChem CID:

77391809

Reduced:

FS2N6O9C32H33 (1)

Stoich.:

AB2C6D9E32F33 (1)

Weight, g/mol:

728.173447

ΔHf, kcal/mol:

-257.76

Dipole, Da:

7.56

IP(EA), eV:

 -9.13(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)F)N2C=C(N=N2)COC3=CC4=C(C=C3)N=C(S4)S(=O)(=O)N)OCC5=CC(=CC=C5)OCCO

DOS

IR

Vibrations