Geometry & MOs

Info

ID:

299013

PubChem CID:

117667537

Reduced:

N4O4H22C27 (1)

Stoich.:

A4B4C22D27 (1)

Weight, g/mol:

808.159074

ΔHf, kcal/mol:

-52.4

Dipole, Da:

7.51

IP(EA), eV:

 -8.78(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CNC(=O)O)CO

DOS

IR

Vibrations