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C20H14N2O5 | Cheminformatics
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(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C20H14N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName : (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C20H14N2O5

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cc2)cc4c2OCO4)c1C3=O)=O

InChI : InChI=1S/C20H14N2O5/c23-19-14-3-2-13(20(24)25)9-15(14)21-18-12(5-6-22(18)19)7-11-1-4-16-17(8-11)27-10-26-16/h1-4,7-9H,5-6,10H2,(H,24,25)

InChIK : ARVRUKSFHSBNLP-UHFFFAOYSA-N

TotalMolweight : 362.34

Molweight : 362.34

MonoisotopicMass : 362.090273

CLogP : 2.5906

CLogS : -4.177

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 253.63

Relative PSA : 0.29271

PolarSurfaceArea : 88.43

Druglikeness : 3.7617

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.51852

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 2

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Amides : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
2 - (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
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