Geometry & MOs

Info

ID:	433142
PubChem CID:	135173279
Reduced:	O2N5C18H21 (1)
Stoich.:	A2B5C18D21 (1)
Weight, g/mol:	413.109707
ΔH_f, kcal/mol:	-6.58
Dipole, Da:	5.41
IP(EA), eV:	-9.08(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfinylphenyl)methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)OC2CCN(CC2)C3=C(N=C4C(=N3)CNC4=O)C

DOS

IR

Vibrations