Geometry & MOs

Info

ID:

435383

PubChem CID:

135191342

Reduced:

OSF3N4C22H25 (1)

Stoich.:

ABC3D4E22F25 (1)

Weight, g/mol:

393.166411

ΔHf, kcal/mol:

-145.17

Dipole, Da:

6.83

IP(EA), eV:

 -8.49(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3aS,6aR)-5-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CSN1CCC2=C(C1)NN=C2C(=O)N3CC4CC(CC4C3)C5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations