Geometry & MOs

Info

ID:

167453

PubChem CID:

74830234

Reduced:

N9O11C63H73 (1)

Stoich.:

A9B11C63D73 (1)

Weight, g/mol:

392.134777

ΔHf, kcal/mol:

-358.03

Dipole, Da:

9.55

IP(EA), eV:

 -8.6(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(6,7-dihydroxy-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC2=CC(=C(C=C21)CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CC(CC4C(=O)NC(C(=O)N3)CC5=CC=CC=C5)OC(=O)NCCN)CC6=CC=CC=C6)CC7=CC=C(C=C7)OCC8=CC=CC=C8)CCCCN)OC

DOS

IR

Vibrations