Geometry & MOs

Info

ID:

80858

PubChem CID:

49846685

Reduced:

S2O4F6N6H20C21 (1)

Stoich.:

A2B4C6D6E20F21 (1)

Weight, g/mol:

612.104815

ΔHf, kcal/mol:

-371.98

Dipole, Da:

5.5

IP(EA), eV:

 -9.56(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,3,3-trifluoro-2-hydroxy-2-[5-[(2R)-2-methyl-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=C(S2)C(C(=O)N)(C(F)(F)F)O)C3=C(C=C(C=C3)C4=NC=NN4)C(F)(F)F

DOS

IR

Vibrations