Structure database (LMSD)

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LM IDLMPK13090016
Common NameSITS (W)
Systematic Name-
Synonyms4-acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
Exact Mass
453.9963 (neutral)    Calculate m/z:
FormulaC17H14N2O7S3
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5282250
KEGG IDC13702
CHEBI ID34383
InChIKeyYJCCSLGGODRWKK-NSCUHMNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
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SMILES
C1(N=C=S)=CC=C(/C=C/C2=C(S(O)(=O)=O)C=C(NC(=O)C)C=C2)C(S(O)(=O)=O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings2Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
368.80Topological Polar
Surface Area
150.20Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP5.91Molar
Refractivity
108.48