Geometry & MOs

Info

ID:	184819
PubChem CID:	77213526
Reduced:	F2O2N3C27H31 (1)
Stoich.:	A2B2C3D27E31 (1)
Weight, g/mol:	557.144791
ΔH_f, kcal/mol:	-81.63
Dipole, Da:	3.67
IP(EA), eV:	-7.54(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]amino]-3-tritylsulfanylpropanoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(O1)N(C3CCC=CC3=C2)CN4CCC(CC4)NCC=CC5=C(C=CC(=C5)F)F

DOS

IR

Vibrations