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C17H13NO6 | Cheminformatics
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

Molecular Formula : C17H13NO6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

MolecularFormula : C17H13NO6

Smiles : [O-][N+](c(cc1)cc(C(/C=C/c(cc2)cc3c2OCCO3)=O)c1O)=O

InChI : InChI=1S/C17H13NO6/c19-14(13-10-12(18(21)22)3-5-15(13)20)4-1-11-2-6-16-17(9-11)24-8-7-23-16/h1-6,9-10,20H,7-8H2

InChIK : HHOODMSZEWJBGK-UHFFFAOYSA-N

TotalMolweight : 327.291

Molweight : 327.291

MonoisotopicMass : 327.074289

CLogP : 2.0153

CLogS : -4.186

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 241.31

Relative PSA : 0.31727

PolarSurfaceArea : 101.58

Druglikeness : -12.027

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

AcidicOxygens : 1

StereoCon :

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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
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