Geometry & MOs

Info

ID:	222844
PubChem CID:	85332713
Reduced:	SN2Cl3O9H17C19 (1)
Stoich.:	AB2C3D9E17F19 (1)
Weight, g/mol:	556.162785
ΔH_f, kcal/mol:	-334.74
Dipole, Da:	1.09
IP(EA), eV:	-9.5(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC1C2N(C1=O)C(=C(CS2(=O)=O)COC(=O)C)C(=O)O)OC3=CC(=C(C=C3Cl)Cl)Cl

DOS

IR

Vibrations