Geometry & MOs

Info

ID:	311879
PubChem CID:	126598696
Reduced:	OSN5C28H31 (1)
Stoich.:	ABC5D28E31 (1)
Weight, g/mol:	462.175499
ΔH_f, kcal/mol:	88.69
Dipole, Da:	5.78
IP(EA), eV:	-8.14(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1/C(=C(\C=C)/N2CCNCC2)/C3CC3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N

DOS

IR

Vibrations