Geometry & MOs

Info

ID:	145025
PubChem CID:	53450092
Reduced:	NO6H20C21 (1)
Stoich.:	AB6C20D21 (1)
Weight, g/mol:	390.183597
ΔH_f, kcal/mol:	-202.38
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758952
Charge, e:	1

Chem-info

IUPAC name:

(2-chlorophenyl)methyl-[(4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=COC2=C(C3=C(C=C12)C(=C(C(=O)O3)CC(=O)N4CCCC4C(=O)[O-])C)C

DOS

IR

Vibrations