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C21H16O4 | Cheminformatics
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

Molecular Formula : C21H16O4 | Mutagenic : low | Tumorigenic : low | Reproductive Effective : none |
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

MolecularFormula : C21H16O4

Smiles : Oc(c1ccccc1cc1)c1C(/C=C/c(cc1)cc2c1OCCO2)=O

InChI : InChI=1S/C21H16O4/c22-18(17-8-7-15-3-1-2-4-16(15)21(17)23)9-5-14-6-10-19-20(13-14)25-12-11-24-19/h1-10,13,23H,11-12H2

InChIK : KPLQKFBNNJWNED-UHFFFAOYSA-N

TotalMolweight : 332.354

Molweight : 332.354

MonoisotopicMass : 332.10486

CLogP : 4.1313

CLogS : -5.332

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 252.24

Relative PSA : 0.18292

PolarSurfaceArea : 55.76

Druglikeness : -6.9704

Mutagenic : low

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 5

StereoCon :

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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
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