Geometry & MOs

Info

ID:	433176
PubChem CID:	135173313
Reduced:	O3N5H23C24 (1)
Stoich.:	A3B5C23D24 (1)
Weight, g/mol:	408.150764
ΔH_f, kcal/mol:	-9.1
Dipole, Da:	2.94
IP(EA), eV:	-8.8(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(dimethylaminosulfanyl)phenyl]methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1)NCOC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5CN4C3=O)OC

DOS

IR

Vibrations