Geometry & MOs

Info

ID:

80794

PubChem CID:

49836728

Reduced:

FSN3O8C31H34 (1)

Stoich.:

ABC3D8E31F34 (1)

Weight, g/mol:

461.188546

ΔHf, kcal/mol:

-306.44

Dipole, Da:

7.02

IP(EA), eV:

 -8.99(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC=C(C=C3)F)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations