Geometry & MOs

Info

ID:

229129

PubChem CID:

87567019

Reduced:

NSO6C25H25 (1)

Stoich.:

ABC6D25E25 (1)

Weight, g/mol:

668.152318

ΔHf, kcal/mol:

-156.7

Dipole, Da:

8.68

IP(EA), eV:

 -8.96(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(O1)S(=O)(=O)N(C)C2CCC3=C2C=CC(=C3)OCC4=CC=C(C=C4)/C=C/C(=O)O

DOS

IR

Vibrations