Geometry & MOs

Info

ID:

310034

PubChem CID:

126573018

Reduced:

BrN2O3C20H31 (1)

Stoich.:

AB2C3D20E31 (1)

Weight, g/mol:

611.408693

ΔHf, kcal/mol:

-158.76

Dipole, Da:

6.45

IP(EA), eV:

 -8.84(-0.41)

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-[(2,4,6-trimethylphenyl)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)N2CCCC(C2)(C)C)C(C(=O)O)OC(C)(C)C

DOS

IR

Vibrations