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C18H15NO6 | Cheminformatics
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(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

Molecular Formula : C18H15NO6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C18H15NO6

Smiles : [O-][N+](c(cc1)cc(C(/C=C/c(cc2)cc3c2OCCCO3)=O)c1O)=O

InChI : InChI=1S/C18H15NO6/c20-15(14-11-13(19(22)23)4-6-16(14)21)5-2-12-3-7-17-18(10-12)25-9-1-8-24-17/h2-7,10-11,21H,1,8-9H2

InChIK : SOHOUCQTTMZWJA-UHFFFAOYSA-N

TotalMolweight : 341.318

Molweight : 341.318

MonoisotopicMass : 341.089939

CLogP : 2.3573

CLogS : -4.456

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 255.07

Relative PSA : 0.30015

PolarSurfaceArea : 101.58

Druglikeness : -5.3404

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

AcidicOxygens : 1

StereoCon :

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