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C22H18O4 | Cheminformatics
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(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

Molecular Formula : C22H18O4 | Mutagenic : low | Tumorigenic : low | Reproductive Effective : none |
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

MolecularFormula : C22H18O4

Smiles : Oc(c1ccccc1cc1)c1C(/C=C/c(cc1)cc2c1OCCCO2)=O

InChI : InChI=1S/C22H18O4/c23-19(18-9-8-16-4-1-2-5-17(16)22(18)24)10-6-15-7-11-20-21(14-15)26-13-3-12-25-20/h1-2,4-11,14,24H,3,12-13H2

InChIK : APPUXYDNPBTPBZ-UHFFFAOYSA-N

TotalMolweight : 346.381

Molweight : 346.381

MonoisotopicMass : 346.12051

CLogP : 4.4733

CLogS : -5.602

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 266

Relative PSA : 0.17346

PolarSurfaceArea : 55.76

Druglikeness : -0.33209

Mutagenic : low

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 6

StereoCon :

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1 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
2 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
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