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C17H10N3O4F3 | Cheminformatics
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4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

Molecular Formula : C17H10N3O4F3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.

MolName : 4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

MolecularFormula : C17H10N3O4F3

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)o1)=O

InChI : InChI=1S/C17H10F3N3O4/c18-17(19,20)15-9-11(21-16(24)22-15)3-6-13-7-8-14(27-13)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,21,22,24)

InChIK : KGJFOVNBCLBWLW-UHFFFAOYSA-N

TotalMolweight : 377.277

Molweight : 377.277

MonoisotopicMass : 377.062341

CLogP : 2.7845

CLogS : -6.219

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 265.73

Relative PSA : 0.30309

PolarSurfaceArea : 100.42

Druglikeness : -9.4081

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 2

Symmetricatoms : 4

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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2 - 4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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