Geometry & MOs

Info

ID:

195191

PubChem CID:

78652838

Reduced:

NS2O4H18C20 (1)

Stoich.:

AB2C4D18E20 (1)

Weight, g/mol:

418.138485

ΔHf, kcal/mol:

-45.62

Dipole, Da:

4.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.967176

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[[4-(azepan-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCCCC(=O)[O-]

DOS

IR

Vibrations