Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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

MolecularFormula : C19H14N2O8S2

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

InChI : InChI=1S/C19H14N2O8S2/c22-16(23)8-6-13(18(25)26)20-17(24)15(31-19(20)30)9-12-5-7-14(29-12)10-1-3-11(4-2-10)21(27)28/h1-5,7,9,13H,6,8H2,(H,22,23)(H,25,26)/t13-/m0/s1

InChIK : AAYFBVCMIGADEC-ZDUSSCGKSA-N

TotalMolweight : 462.458

Molweight : 462.458

MonoisotopicMass : 462.019158

CLogP : 0.5362

CLogS : -5.226

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 324.06

Relative PSA : 0.49031

PolarSurfaceArea : 211.26

Druglikeness : -3.5292

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.58065

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 3

StereoCon : racemate