Geometry & MOs

Info

ID:	151519
PubChem CID:	53837752
Reduced:	S2O6C23H28 (1)
Stoich.:	A2B6C23D28 (1)
Weight, g/mol:	539.239576
ΔH_f, kcal/mol:	-219.37
Dipole, Da:	5.87
IP(EA), eV:	-9.5(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1C=CCC([C@@H]1COS(=O)(=O)C2=CC=C(C=C2)C)COS(=O)(=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations