Geometry & MOs

Info

ID:

227674

PubChem CID:

87562205

Reduced:

ClPK2S2N5O5H21C25 (1)

Stoich.:

ABC2D2E5F5G21H25 (1)

Weight, g/mol:

492.094233

ΔHf, kcal/mol:

-263.42

Dipole, Da:

5.92

IP(EA), eV:

 -6.76(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2[N-]C(=CS2)CSC3C(=C(C(=C=[N-])C(=N3)N)C4=CC=C(C=C4)OCCOP(=O)(O)O)C#N)Cl.[K+].[K+]

DOS

IR

Vibrations