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C13H8N3O3F3 | Cheminformatics
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4-[(E)-2-(3-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

Molecular Formula : C13H8N3O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[(E)-2-(3-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.

MolName : 4-[(E)-2-(3-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

MolecularFormula : C13H8N3O3F3

Smiles : [O-][N+](c1cccc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)c1)=O

InChI : InChI=1S/C13H8F3N3O3/c14-13(15,16)11-7-9(17-12(20)18-11)5-4-8-2-1-3-10(6-8)19(21)22/h1-7H,(H,17,18,20)

InChIK : DIYKTWLKEVSNET-UHFFFAOYSA-N

TotalMolweight : 311.219

Molweight : 311.219

MonoisotopicMass : 311.051776

CLogP : 1.8456

CLogS : -4.759

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 216.28

Relative PSA : 0.30715

PolarSurfaceArea : 87.28

Druglikeness : -10.552

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.54545

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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