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C19H13N2O3Br | Cheminformatics
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(3E)-3-[(2-bromophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C19H13N2O3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-3-[(2-bromophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

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

MolecularFormula : C19H13N2O3Br

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cccc2)c2Br)c1C3=O)=O

InChI : InChI=1S/C19H13BrN2O3/c20-15-4-2-1-3-11(15)9-12-7-8-22-17(12)21-16-10-13(19(24)25)5-6-14(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)

InChIK : KFUPTKHCLQUXND-UHFFFAOYSA-N

TotalMolweight : 397.227

Molweight : 397.227

MonoisotopicMass : 396.010954

CLogP : 3.2044

CLogS : -4.3

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 252

Relative PSA : 0.21524

PolarSurfaceArea : 69.97

Druglikeness : 2.0078

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.52

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

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