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C20H17NO4S | Cheminformatics
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(Z)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-enoic acid

Molecular Formula : C20H17NO4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-enoic acid is a drug-like molecule.

MolName : (Z)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-enoic acid

MolecularFormula : C20H17NO4S

Smiles : OC(CC/C(/c1nc(cccc2)c2s1)=C/c(cc1)cc2c1OCCO2)=O

InChI : InChI=1S/C20H17NO4S/c22-19(23)8-6-14(20-21-15-3-1-2-4-18(15)26-20)11-13-5-7-16-17(12-13)25-10-9-24-16/h1-5,7,11-12H,6,8-10H2,(H,22,23)

InChIK : FLBCWVAYBYHMRH-UHFFFAOYSA-N

TotalMolweight : 367.424

Molweight : 367.424

MonoisotopicMass : 367.087829

CLogP : 3.7055

CLogS : -3.942

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 272.67

Relative PSA : 0.28412

PolarSurfaceArea : 96.89

Druglikeness : -6.4457

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 7

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - (Z)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-enoic acid
2 - (Z)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-enoic acid
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