Geometry & MOs

Info

ID:	226796
PubChem CID:	87558363
Reduced:	SN2F3O5C20H20 (1)
Stoich.:	AB2C3D5E20F20 (1)
Weight, g/mol:	512.213364
ΔH_f, kcal/mol:	-220.39
Dipole, Da:	13.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757515
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[2-[N-(ethylcarbamothioyl)anilino]ethoxy]-3-naphthalen-2-ylphenyl]propanoate

Drug info:

PubChemData

Smile

C[N+](C)(C)C[C@@H](CC(=O)OC(=O)C(F)(F)F)NC(=O)C1=CC=C(O1)C#CC2=CSC=C2

DOS

IR

Vibrations