Geometry & MOs

Info

ID:

164423

PubChem CID:

74398478

Reduced:

F2O2N6C33H46 (1)

Stoich.:

A2B2C6D33E46 (1)

Weight, g/mol:

836.192132

ΔHf, kcal/mol:

-147.86

Dipole, Da:

10.8

IP(EA), eV:

 -8.27(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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

CN(C)C1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3C4CC(CCC4NN3)CC5=CC(=CC(=C5)F)F)NC6CCOCC6

DOS

IR

Vibrations