Geometry & MOs

Info

ID:

133866

PubChem CID:

51604641

Reduced:

ClS2N5O5H17C19 (1)

Stoich.:

AB2C5D5E17F19 (1)

Weight, g/mol:

479.985271

ΔHf, kcal/mol:

-60.88

Dipole, Da:

9.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.098949

Charge, e:

 -2

Chem-info

IUPAC name:

3-[4-[(2-chloro-5-nitrophenyl)sulfonylamino]-1-oxidonaphthalen-2-yl]sulfanylpropanoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1N2C=CC=C2/C=C\3/C(=[N+]4C(=NC3=O)SN=C4S(=O)(=O)C)N)Cl)OC

DOS

IR

Vibrations