Geometry & MOs

Info

ID:	311896
PubChem CID:	126599116
Reduced:	O2N4C31H36 (1)
Stoich.:	A2B4C31D36 (1)
Weight, g/mol:	498.156655
ΔH_f, kcal/mol:	-44.26
Dipole, Da:	6.68
IP(EA), eV:	-8.88(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C(C3=NC(=CC(=C3C=C2)C4=CC=C(C=C4)CN(C)C)C)C

DOS

IR

Vibrations