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C17H10N2O2BrF3 | Cheminformatics
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5-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

Molecular Formula : C17H10N2O2BrF3 | Mutagenic : low | Tumorigenic : high | Reproductive Effective : none |
5-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.

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

MolecularFormula : C17H10N2O2BrF3

Smiles : O=C1N=CC(/C=C/c2ccc(-c(cc3)ccc3Br)o2)=C(C(F)(F)F)N1

InChI : InChI=1S/C17H10BrF3N2O2/c18-12-4-1-10(2-5-12)14-8-7-13(25-14)6-3-11-9-22-16(24)23-15(11)17(19,20)21/h1-9H,(H,22,23,24)

InChIK : RNKOPZPCPOYEGZ-UHFFFAOYSA-N

TotalMolweight : 411.176

Molweight : 411.176

MonoisotopicMass : 409.987773

CLogP : 4.6717

CLogS : -6.503

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 260.69

Relative PSA : 0.19226

PolarSurfaceArea : 54.6

Druglikeness : -5.8444

Mutagenic : low

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 4

Amides : 1

BasicNitrogens : 1

StereoCon :

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