Geometry & MOs

Info

ID:

145316

PubChem CID:

53497313

Reduced:

PO4H32C35 (1)

Stoich.:

AB4C32D35 (1)

Weight, g/mol:

584.140686

ΔHf, kcal/mol:

-35.35

Dipole, Da:

8.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.947367

Charge, e:

 0

Chem-info

IUPAC name:

[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-yl] 2-aminoacetate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=C(C=C(C=C2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC)C(=O)OC

DOS

IR

Vibrations