Geometry & MOs

Info

ID:	186693
PubChem CID:	77468212
Reduced:	FON5C20H22 (1)
Stoich.:	ABC5D20E22 (1)
Weight, g/mol:	548.24687
ΔH_f, kcal/mol:	-29.85
Dipole, Da:	4.87
IP(EA), eV:	-8.4(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[6,6-dimethyl-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4,4-dioxo-5H-1,4,3-oxathiazin-2-yl]amino]-3-(2-fluorophenyl)propan-1-ol

Drug info:

PubChemData

Smile

CC1(CCCC1NC2=C(C=NN3C2=CC(=C3)C4=CC(=CC=C4)N)C(=O)N)F

DOS

IR

Vibrations