Geometry & MOs

Info

ID:	146370
PubChem CID:	53677358
Reduced:	NSO5C14H19 (1)
Stoich.:	ABC5D14E19 (1)
Weight, g/mol:	668.380093
ΔH_f, kcal/mol:	-200.99
Dipole, Da:	3.74
IP(EA), eV:	-9.73(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1,1,1-trifluoro-4-oxotetradecan-2-yl) 4-[5-(4-octoxyphenyl)pyrimidin-2-yl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCCC[C@H]2C(=O)O

DOS

IR

Vibrations