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C25H18N2O3 | Cheminformatics
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(3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C25H18N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

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

MolecularFormula : C25H18N2O3

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cc2)ccc2-c2ccccc2)c1C3=O)=O

InChI : InChI=1S/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30)

InChIK : YVEFWDKZSBDOOT-UHFFFAOYSA-N

TotalMolweight : 394.429

Molweight : 394.429

MonoisotopicMass : 394.131743

CLogP : 4.1384

CLogS : -5.552

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 293.13

Relative PSA : 0.18504

PolarSurfaceArea : 69.97

Druglikeness : 3.7978

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 3

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 1

StereoCon :

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