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

MolecularFormula : C20H16N2O8S2

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=C(/C(N2C(CCCC(O)=O)C(O)=O)=O)\SC2=S)o1)=O

InChI : InChI=1S/C20H16N2O8S2/c23-17(24)3-1-2-14(19(26)27)21-18(25)16(32-20(21)31)10-13-8-9-15(30-13)11-4-6-12(7-5-11)22(28)29/h4-10,14H,1-3H2,(H,23,24)(H,26,27)/t14-/m0/s1

InChIK : QLQUIBKJMFTJLG-AWEZNQCLSA-N

TotalMolweight : 476.485

Molweight : 476.485

MonoisotopicMass : 476.034808

CLogP : 0.9906

CLogS : -5.496

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 337.82

Relative PSA : 0.47034

PolarSurfaceArea : 211.26

Druglikeness : -6.9522

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.59375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 9

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 3

StereoCon : racemate