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C23H16NO6F | Cheminformatics
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(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one

Molecular Formula : C23H16NO6F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one

MolecularFormula : C23H16NO6F

Smiles : [O-][N+](c(cc(/C=C/C(c(cc1)cc2c1OCCO2)=O)cc1)c1Oc(cc1)ccc1F)=O

InChI : InChI=1S/C23H16FNO6/c24-17-4-6-18(7-5-17)31-21-9-2-15(13-19(21)25(27)28)1-8-20(26)16-3-10-22-23(14-16)30-12-11-29-22/h1-10,13-14H,11-12H2

InChIK : GBUSUZNTEOSAHC-UHFFFAOYSA-N

TotalMolweight : 421.379

Molweight : 421.379

MonoisotopicMass : 421.096167

CLogP : 3.8574

CLogS : -7.093

H Acceptors : 7

TotalSurfaceArea : 311.07

Relative PSA : 0.23615

PolarSurfaceArea : 90.58

Druglikeness : -13.426

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
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