Geometry & MOs

Info

ID:	433127
PubChem CID:	135173264
Reduced:	ON2C10H13 (2)
Stoich.:	AB2C10D13 (2)
Weight, g/mol:	415.105371
ΔH_f, kcal/mol:	-19.32
Dipole, Da:	2.68
IP(EA), eV:	-8.47(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CC1=CC2=C(CN(C2)C)N=C1N3CCC(CC3)OC4=CN=C(C=C4)OC

DOS

IR

Vibrations