Geometry & MOs

Info

ID:	184571
PubChem CID:	77177516
Reduced:	NPO7C20H35 (1)
Stoich.:	ABC7D20E35 (1)
Weight, g/mol:	396.129236
ΔH_f, kcal/mol:	-365.65
Dipole, Da:	4.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762189
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

Drug info:

PubChemData

Smile

CC(C)O[P+](CCC(C(O)OC)NC(=O)OCC1=CC=CC=C1)(O)OC(C)(C)C

DOS

IR

Vibrations