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C19H13N2O3Cl | Cheminformatics

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

Molecular Formula : C19H13N2O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C19H13N2O3Cl

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cc2)ccc2Cl)c1C3=O)=O

InChI : InChI=1S/C19H13ClN2O3/c20-14-4-1-11(2-5-14)9-12-7-8-22-17(12)21-16-10-13(19(24)25)3-6-15(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)

InChIK : FJHCBHWAPYKHPR-UHFFFAOYSA-N

TotalMolweight : 352.776

Molweight : 352.776

MonoisotopicMass : 352.06147

CLogP : 3.0852

CLogS : -4.202

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 248.79

Relative PSA : 0.21802

PolarSurfaceArea : 69.97

Druglikeness : 3.8542

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56

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

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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