Geometry & MOs

Info

ID:	232030
PubChem CID:	87575209
Reduced:	Cl2O2N3F6H27C28 (1)
Stoich.:	A2B2C3D6E27F28 (1)
Weight, g/mol:	274.077599
ΔH_f, kcal/mol:	-360.23
Dipole, Da:	2.92
IP(EA), eV:	-9.2(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[4-amino-2-(3-aminophenyl)phenoxy] ethanethioate

Drug info:

PubChemData

Smile

C1CN2CCC1C(C2)N([C@@H](CC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(=O)N)C(=O)C4(CC4)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations