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C18H13N3O3 | Cheminformatics

(3E)-3-[(3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

Molecular Formula : C18H13N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[(3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

MolecularFormula : C18H13N3O3

Smiles : [O-][N+](c1cc(/C=C(\CCN23)/C3=Nc(cccc3)c3C2=O)ccc1)=O

InChI : InChI=1S/C18H13N3O3/c22-18-15-6-1-2-7-16(15)19-17-13(8-9-20(17)18)10-12-4-3-5-14(11-12)21(23)24/h1-7,10-11H,8-9H2

InChIK : XIQBVHOTWVNRBA-UHFFFAOYSA-N

TotalMolweight : 319.319

Molweight : 319.319

MonoisotopicMass : 319.095692

CLogP : 2.0725

CLogS : -3.913

H Acceptors : 6

TotalSurfaceArea : 232.94

Relative PSA : 0.25122

PolarSurfaceArea : 78.49

Druglikeness : -1.1743

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.54167

Fragments : 1

Non HAtoms : 24

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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