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C20H14N2O4F2 | Cheminformatics
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(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C20H14N2O4F2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName : (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C20H14N2O4F2

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cc2)ccc2OC(F)F)c1C3=O)=O

InChI : InChI=1S/C20H14F2N2O4/c21-20(22)28-14-4-1-11(2-5-14)9-12-7-8-24-17(12)23-16-10-13(19(26)27)3-6-15(16)18(24)25/h1-6,9-10,20H,7-8H2,(H,26,27)

InChIK : BMWDXHGSVUDDRM-UHFFFAOYSA-N

TotalMolweight : 384.337

Molweight : 384.337

MonoisotopicMass : 384.092164

CLogP : 2.6486

CLogS : -4.088

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 268.57

Relative PSA : 0.23919

PolarSurfaceArea : 79.2

Druglikeness : 0.99333

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

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1 - (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
2 - (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
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