Geometry & MOs

Info

ID:

311253

PubChem CID:

126590070

Reduced:

SN5O9C53H63 (1)

Stoich.:

AB5C9D53E63 (1)

Weight, g/mol:

511.283492

ΔHf, kcal/mol:

-255.1

Dipole, Da:

5.92

IP(EA), eV:

 -8.15(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethylpyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3N)OCC4=CC(=CC(=C4)N(CCOCCOCCOC)CC(C)(C)S)COC5=C(C=C6C(=C5)NC[C@@H]7CC8=CC=CC=C8N7C6=O)OC)OC

DOS

IR

Vibrations