Geometry & MOs

Info

ID:

164424

PubChem CID:

74398739

Reduced:

S2F4N6O9C36H36 (1)

Stoich.:

A2B4C6D9E36F36 (1)

Weight, g/mol:

796.160832

ΔHf, kcal/mol:

-426.36

Dipole, Da:

3.73

IP(EA), eV:

 -9.2(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-(4-fluoro-2,3-dihydroxybutoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1(OC(C(O1)CF)COC2=CC=C(C=C2)CC(C(=O)NC(CC3=CC=C(C=C3)C(F)(F)F)C(=O)O)N4C=C(N=N4)COC5=CC6=C(C=C5)N=C(S6)S(=O)(=O)N)C

DOS

IR

Vibrations