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C21H26N2O5S2 | Cheminformatics

11-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

Molecular Formula : C21H26N2O5S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 11-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

MolecularFormula : C21H26N2O5S2

Smiles : [O-][N+](c1cccc(/C=C(/C(N2CCCCCCCCCCC(O)=O)=O)\SC2=S)c1)=O

InChI : InChI=1S/C21H26N2O5S2/c24-19(25)12-7-5-3-1-2-4-6-8-13-22-20(26)18(30-21(22)29)15-16-10-9-11-17(14-16)23(27)28/h9-11,14-15H,1-8,12-13H2,(H,24,25)

InChIK : VVNYEVFVQPJEGW-UHFFFAOYSA-N

TotalMolweight : 450.578

Molweight : 450.578

MonoisotopicMass : 450.128313

CLogP : 3.6951

CLogS : -5.803

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 348.09

Relative PSA : 0.34083

PolarSurfaceArea : 160.82

Druglikeness : -11.708

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.7

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 13

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 14

Amides : 1

AcidicOxygens : 2

StereoCon :

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