Geometry & MOs

Info

ID:	188356
PubChem CID:	77704047
Reduced:	N2S2O9C24H26 (1)
Stoich.:	A2B2C9D24E26 (1)
Weight, g/mol:	532.111809
ΔH_f, kcal/mol:	-314.25
Dipole, Da:	6.25
IP(EA), eV:	-8.75(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chloro-2-(tetrazolidin-5-ylidene)thiophen-3-one

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=C(C=CC(=C1)C(CNCCC2=CC=C(C=C2)S(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O)O)O

DOS

IR

Vibrations