Geometry & MOs

Info

ID:

380662

PubChem CID:

134971182

Reduced:

O3N5H47C52 (1)

Stoich.:

A3B5C47D52 (1)

Weight, g/mol:

1016.454006

ΔHf, kcal/mol:

87.54

Dipole, Da:

3.54

IP(EA), eV:

 -8.71(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[(6S)-6-[(R)-(6-methoxyquinolin-4-yl)-[6-[(R)-(6-methoxyquinolin-4-yl)-[(4R)-5-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]methoxy]pyridazin-3-yl]oxymethyl]-1-azabicyclo[2.2.2]octan-3-yl]ethylsulfanyl]ethyl 2-methylprop-2-enoate

Drug info:

PubChemData

Smile

CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)N(C(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)C7=CC=CC=C7)OC8=NN=C(C9=CC1=CC=CC=C1C=C98)OC

DOS

IR

Vibrations