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C24H17NO3S | Cheminformatics
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(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylprop-2-en-1-one

Molecular Formula : C24H17NO3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylprop-2-en-1-one is a drug-like molecule.

MolName : (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylprop-2-en-1-one

MolecularFormula : C24H17NO3S

Smiles : O=C(/C(/c1nc(cccc2)c2s1)=C/c(cc1)cc2c1OCCO2)c1ccccc1

InChI : InChI=1S/C24H17NO3S/c26-23(17-6-2-1-3-7-17)18(24-25-19-8-4-5-9-22(19)29-24)14-16-10-11-20-21(15-16)28-13-12-27-20/h1-11,14-15H,12-13H2

InChIK : WNLOGQNAMVPZJH-UHFFFAOYSA-N

TotalMolweight : 399.469

Molweight : 399.469

MonoisotopicMass : 399.092914

CLogP : 4.6266

CLogS : -5.243

H Acceptors : 4

TotalSurfaceArea : 298.56

Relative PSA : 0.2156

PolarSurfaceArea : 76.66

Druglikeness : -4.8288

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44828

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 4

Symmetricatoms : 2

Aromatic Nitrogens : 1

StereoCon :

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1 - (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylprop-2-en-1-one
2 - (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylprop-2-en-1-one
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