Geometry & MOs

Info

ID:	163549
PubChem CID:	58034148
Reduced:	ClN2F3O3H20C28 (1)
Stoich.:	AB2C3D3E20F28 (1)
Weight, g/mol:	558.172163
ΔH_f, kcal/mol:	-183.96
Dipole, Da:	6.33
IP(EA), eV:	-8.94(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid

Drug info:

PubChemData

Smile

CN(C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)NC3=CC=C(C=C3)C(F)(F)F)C(=O)O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations