Geometry & MOs

Info

ID:

299005

PubChem CID:

117667445

Reduced:

ON2H5C6 (2)

Stoich.:

AB2C5D6 (2)

Weight, g/mol:

808.159074

ΔHf, kcal/mol:

-12.75

Dipole, Da:

3.01

IP(EA), eV:

 -9.53(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[6-chloro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-N-methylsulfonylpropanamide

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CC2=C3C(=CC(=O)N2)NNC3=O

DOS

IR

Vibrations