Geometry & MOs

Info

ID:

231464

PubChem CID:

87573798

Reduced:

PSN2O3C30H36 (1)

Stoich.:

ABC2D3E30F36 (1)

Weight, g/mol:

643.111063

ΔHf, kcal/mol:

-79.96

Dipole, Da:

3.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.765817

Charge, e:

 0

Chem-info

IUPAC name:

3,3,3-trifluoro-2-[[3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-[5-fluoro-2-(trifluoromethyl)phenyl]-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2=[N+](C=CN2C3=C(C=C(C=C3C)C)C)CP(C4=CC=CC=C4)C(C)(C)C

DOS

IR

Vibrations