Geometry & MOs

Info

ID:	178759
PubChem CID:	76377695
Reduced:	ON6C16H17 (1)
Stoich.:	AB6C16D17 (1)
Weight, g/mol:	546.33208
ΔH_f, kcal/mol:	82.64
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048850
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]cyclohexyl] 2-fluorohexanoate

Drug info:

PubChemData

Smile

CC(C)[N+]1=C2C=CC=CC2N3C=NC(=C3C1=O)C4=NN(C=N4)C

DOS

IR

Vibrations