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C24H18N2O3S | Cheminformatics

(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one

Molecular Formula : C24H18N2O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one

MolecularFormula : C24H18N2O3S

Smiles : O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)c1cccs1

InChI : InChI=1S/C24H18N2O3S/c27-20(23-7-4-14-30-23)10-8-18-16-26(19-5-2-1-3-6-19)25-24(18)17-9-11-21-22(15-17)29-13-12-28-21/h1-11,14-16H,12-13H2

InChIK : MWHXIPJNGMEQAX-UHFFFAOYSA-N

TotalMolweight : 414.484

Molweight : 414.484

MonoisotopicMass : 414.103813

CLogP : 4.0682

CLogS : -5.545

H Acceptors : 5

TotalSurfaceArea : 314.71

Relative PSA : 0.22637

PolarSurfaceArea : 81.59

Druglikeness : -1.8841

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.46667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 4

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :

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