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C20H13N2O3F3 | Cheminformatics
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(3E)-9-oxo-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C20H13N2O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-9-oxo-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName : (3E)-9-oxo-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C20H13N2O3F3

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c2cccc(C(F)(F)F)c2)c1C3=O)=O

InChI : InChI=1S/C20H13F3N2O3/c21-20(22,23)14-3-1-2-11(9-14)8-12-6-7-25-17(12)24-16-10-13(19(27)28)4-5-15(16)18(25)26/h1-5,8-10H,6-7H2,(H,27,28)

InChIK : AOVFIEZSBDAPCF-UHFFFAOYSA-N

TotalMolweight : 386.328

Molweight : 386.328

MonoisotopicMass : 386.087827

CLogP : 3.3275

CLogS : -4.244

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 262.83

Relative PSA : 0.20637

PolarSurfaceArea : 69.97

Druglikeness : -3.3922

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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1 - (3E)-9-oxo-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
2 - (3E)-9-oxo-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
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