Geometry & MOs

Info

ID:	163385
PubChem CID:	57920689
Reduced:	NOC13H18 (2)
Stoich.:	ABC13D18 (2)
Weight, g/mol:	404.27153
ΔH_f, kcal/mol:	-75.23
Dipole, Da:	6.88
IP(EA), eV:	-8.0(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-7-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]-3,4-dihydroisochromen-1-one

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC/C(=C/CC(=O)NCCC1=CNC2=C1C=C(C=C2)O)/C)/C)C

DOS

IR

Vibrations