Geometry & MOs

Info

ID:

310041

PubChem CID:

126573105

Reduced:

BrFNC17H17 (1)

Stoich.:

ABCD17E17 (1)

Weight, g/mol:

651.364777

ΔHf, kcal/mol:

-8.58

Dipole, Da:

2.45

IP(EA), eV:

 -8.97(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)F)CN2CCC3=C(C2)C=CC(=C3)Br

DOS

IR

Vibrations