Geometry & MOs

Info

ID:	171152
PubChem CID:	75336680
Reduced:	ClFSN3O7H13C23 (1)
Stoich.:	ABCD3E7F13G23 (1)
Weight, g/mol:	485.90881
ΔH_f, kcal/mol:	-83.33
Dipole, Da:	7.04
IP(EA), eV:	-9.88(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1C=C2C(=O)N(C(=O)S2)CC3=C(C=C(C=C3)F)Cl)OC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1C=C2C(=O)N(C(=O)S2)CC3=C(C=C(C=C3)F)Cl)OC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):