Geometry & MOs

Info

ID:	433562
PubChem CID:	135173702
Reduced:	O3N6H34C35 (1)
Stoich.:	A3B6C34D35 (1)
Weight, g/mol:	438.142485
ΔH_f, kcal/mol:	1.1
Dipole, Da:	8.98
IP(EA), eV:	-8.28(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=CC3=CC(=CN=C32)C=O)C4=C(C(=CC=C4)NC(=O)C5=CC(=CN(C5=O)C)CN6CCCC6)C

DOS

IR

Vibrations