Geometry & MOs

Info

ID:

164083

PubChem CID:

74381826

Reduced:

N2S2F5O9C33H40 (1)

Stoich.:

A2B2C5D9E33F40 (1)

Weight, g/mol:

486.03368

ΔHf, kcal/mol:

-560.38

Dipole, Da:

5.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.021726

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1(C(=CC=CC2=[N+](C3=C(O2)C=C(C=C3)F)CCCCS(O)(O)O)N(C4=C1C(=C(C(=C4F)F)F)F)CCCCCC(=O)O)CCCCS(=O)(=O)O

DOS

IR

Vibrations