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C23H16N2O3 | Cheminformatics

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

Molecular Formula : C23H16N2O3 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

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

MolecularFormula : C23H16N2O3

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c2cccc4ccccc24)c1C3=O)=O

InChI : InChI=1S/C23H16N2O3/c26-22-19-9-8-17(23(27)28)13-20(19)24-21-16(10-11-25(21)22)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,12-13H,10-11H2,(H,27,28)

InChIK : XXWHGTFRVRWIAS-UHFFFAOYSA-N

TotalMolweight : 368.391

Molweight : 368.391

MonoisotopicMass : 368.116093

CLogP : 3.6736

CLogS : -5.072

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 267.97

Relative PSA : 0.20241

PolarSurfaceArea : 69.97

Druglikeness : 3.7978

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 3

Amides : 1

AcidicOxygens : 1

StereoCon :

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