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C15H11NO4 | Cheminformatics

(E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

Molecular Formula : C15H11NO4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

MolecularFormula : C15H11NO4

Smiles : [O-][N+](c1cc(/C=C/C(c(cc2)ccc2O)=O)ccc1)=O

InChI : InChI=1S/C15H11NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17H

InChIK : WYQHZANXMKJOBP-UHFFFAOYSA-N

TotalMolweight : 269.255

Molweight : 269.255

MonoisotopicMass : 269.068809

CLogP : 2.0365

CLogS : -4.004

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 207.29

Relative PSA : 0.27285

PolarSurfaceArea : 83.12

Druglikeness : -5.005

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.65

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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