Geometry & MOs

Info

ID:

310185

PubChem CID:

126576310

Reduced:

ClN6C21H27 (1)

Stoich.:

AB6C21D27 (1)

Weight, g/mol:

794.28492

ΔHf, kcal/mol:

75.2

Dipole, Da:

4.36

IP(EA), eV:

 -8.72(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,11a,12a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[2-[2-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

Drug info:

PubChemData

Smile

C/C=C(\C1=C(C=C(C=C1)Cl)N=C)/NCCNC2=NC=CC(=N2)N3CCCCC3

DOS

IR

Vibrations