Geometry & MOs

Info

ID:	226051
PubChem CID:	87283396
Reduced:	S2N3O4H21C24 (1)
Stoich.:	A2B3C4D21E24 (1)
Weight, g/mol:	609.119068
ΔH_f, kcal/mol:	-54.68
Dipole, Da:	2.86
IP(EA), eV:	-8.81(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfonyl]thieno[3,2-c]pyridin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)C4CCC5=CC=CC=C5N4

DOS

IR

Vibrations