Geometry & MOs

Info

ID:	154565
PubChem CID:	56314029
Reduced:	SF2N2O2C23H24 (1)
Stoich.:	AB2C2D2E23F24 (1)
Weight, g/mol:	423.19582
ΔH_f, kcal/mol:	-112.62
Dipole, Da:	4.14
IP(EA), eV:	-8.76(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione

Drug info:

PubChemData

Smile

COCC1=C(SC2=CC=CC(=C21)F)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations