Geometry & MOs

Info

ID:

81668

PubChem CID:

49854989

Reduced:

ClSN5O6C21H22 (1)

Stoich.:

ABC5D6E21F22 (1)

Weight, g/mol:

522.257731

ΔHf, kcal/mol:

-148.28

Dipole, Da:

6.56

IP(EA), eV:

 -8.12(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-(3-methoxy-3-oxopropyl)azanium;formic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2Cl)NC3=CC4=C(C=C3OC)OCCO4)NS(=O)(=O)C

DOS

IR

Vibrations