Geometry & MOs

Info

ID:	163357
PubChem CID:	57841333
Reduced:	NO4C31H31 (1)
Stoich.:	AB4C31D31 (1)
Weight, g/mol:	539.129964
ΔH_f, kcal/mol:	-85.35
Dipole, Da:	2.01
IP(EA), eV:	-8.73(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-3-fluorobenzamide

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN(C3=CC4=C(C=C3)C(=O)OC(O4)(C)C)C(=O)C

DOS

IR

Vibrations