Geometry & MOs

Info

ID:

435382

PubChem CID:

135191341

Reduced:

O2N3F4C19H19 (1)

Stoich.:

A2B3C4D19E19 (1)

Weight, g/mol:

450.170117

ΔHf, kcal/mol:

-228.09

Dipole, Da:

6.41

IP(EA), eV:

 -9.29(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@@H]2CC1C3C=CC=CC3C(F)(F)F)C4=NC=C(C(=N4)C(=O)O)F

DOS

IR

Vibrations