Geometry & MOs

Info

ID:

299021

PubChem CID:

117667723

Reduced:

ClSN4O4F6H29C31 (1)

Stoich.:

ABC4D4E6F29G31 (1)

Weight, g/mol:

715.195089

ΔHf, kcal/mol:

-415.65

Dipole, Da:

7.68

IP(EA), eV:

 -9.48(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S)-6-fluoro-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]propanoic acid

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@](CCCN1C(=O)C2=C(C=CC=N2)C(F)(F)F)(C(=O)N3CCC4=C(C3C(=O)N)C=CC(=C4)Cl)OC5=CSC(=C5)C(F)(F)F

DOS

IR

Vibrations