Geometry & MOs

Info

ID:

297296

PubChem CID:

117614643

Reduced:

N2H13C22 (2)

Stoich.:

A2B13C22 (2)

Weight, g/mol:

443.156909

ΔHf, kcal/mol:

255.29

Dipole, Da:

5.99

IP(EA), eV:

 -8.57(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(N3C5=C(C=C(C6=C5C7=CC=CC=C7N6C8=CC=CC=C8)C#N)C#N)C=C(C=C4)C9=CC=CC=C9

DOS

IR

Vibrations