Geometry & MOs

Info

ID:	425064
PubChem CID:	135125015
Reduced:	FNO5H30C31 (1)
Stoich.:	ABC5D30E31 (1)
Weight, g/mol:	418.127503
ΔH_f, kcal/mol:	-166.18
Dipole, Da:	5.4
IP(EA), eV:	-9.09(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-(3-amino-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]benzonitrile

Drug info:

PubChemData

Smile

CC#CC(CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C2C=CC(=C3C4=CN=C(C=C4)OC5CCOCC5)F

DOS

IR

Vibrations