Geometry & MOs

Info

ID:	135337
PubChem CID:	51852520
Reduced:	NO3C18H22 (1)
Stoich.:	AB3C18D22 (1)
Weight, g/mol:	430.990022
ΔH_f, kcal/mol:	-59.4
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074857
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

Drug info:

PubChemData

Smile

COC(=O)COC1=CC=C(C=C1)C[NH2+]CCC2=CC=CC=C2

DOS

IR

Vibrations