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C19H14N2O3 | Cheminformatics
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(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

Molecular Formula : C19H14N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is a drug-like molecule.

MolName : (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

MolecularFormula : C19H14N2O3

Smiles : O=C1N(CC/C2=C\c(cc3)cc4c3OCO4)C2=Nc2c1cccc2

InChI : InChI=1S/C19H14N2O3/c22-19-14-3-1-2-4-15(14)20-18-13(7-8-21(18)19)9-12-5-6-16-17(10-12)24-11-23-16/h1-6,9-10H,7-8,11H2

InChIK : MLPGMCCWUJNMEG-UHFFFAOYSA-N

TotalMolweight : 318.331

Molweight : 318.331

MonoisotopicMass : 318.100443

CLogP : 3.1055

CLogS : -4.164

H Acceptors : 5

TotalSurfaceArea : 229.53

Relative PSA : 0.20956

PolarSurfaceArea : 51.13

Druglikeness : 3.8293

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.54167

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 1

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Amides : 1

StereoCon :

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1 - (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
2 - (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
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