Geometry & MOs

Info

ID:

311195

PubChem CID:

126589858

Reduced:

N4O7H42C43 (1)

Stoich.:

A4B7C42D43 (1)

Weight, g/mol:

438.15181

ΔHf, kcal/mol:

-136.71

Dipole, Da:

7.81

IP(EA), eV:

 -8.32(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl (2S)-2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethylpyridin-3-yl]-2-hydroxyacetate

Drug info:

PubChemData

Smile

CCC(C)C(=O)/C=C(\COC1=C(C=C2C(=C1)NC[C@@H]3CC4=CC=CC=C4N3C2=O)OC)/COC5=C(C=C6C(=C5)N=C[C@@H]7CC8=CC=CC=C8N7C6=O)OC

DOS

IR

Vibrations