Geometry & MOs

Info

ID:	309252
PubChem CID:	126541038
Reduced:	NO2C9H11 (1)
Stoich.:	AB2C9D11 (1)
Weight, g/mol:	499.332454
ΔH_f, kcal/mol:	-66.65
Dipole, Da:	4.51
IP(EA), eV:	-9.8(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl-hydroxy-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-propan-2-ylazanium

Drug info:

PubChemData

Smile

CCC1=C(C=CN=C1)OC(=O)C

DOS

IR

Vibrations