Geometry & MOs

Info

ID:

435375

PubChem CID:

135191317

Reduced:

SN2O5H20C23 (1)

Stoich.:

AB2C5D20E23 (1)

Weight, g/mol:

459.18821

ΔHf, kcal/mol:

-110.54

Dipole, Da:

3.91

IP(EA), eV:

 -8.69(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

C1C(C=C(C=C1O)C2=C(SC(=N2)NC(=O)C3=CC(=C(C=C3)O)O)C4=CC=CC=C4)CO

DOS

IR

Vibrations