Geometry & MOs

Info

ID:

311191

PubChem CID:

126589849

Reduced:

BrN2O2C21H31 (1)

Stoich.:

AB2C2D21E31 (1)

Weight, g/mol:

685.35027

ΔHf, kcal/mol:

-120.3

Dipole, Da:

3.84

IP(EA), eV:

 -8.55(-0.13)

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-[[4-(1,1,2,2-tetrafluoroethoxy)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(=C(C(=N1)C)Br)N2CCC3CCCCC3C2)CC(=O)OC(C)C

DOS

IR

Vibrations