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C22H21N5O3 | Cheminformatics
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(3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

Molecular Formula : C22H21N5O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is a drug-like molecule.

MolName : (3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

MolecularFormula : C22H21N5O3

Smiles : [O-][N+](c(cc1)ccc1N(CC1)CCN1/C=C(\CCN12)/C2=Nc(cccc2)c2C1=O)=O

InChI : InChI=1S/C22H21N5O3/c28-22-19-3-1-2-4-20(19)23-21-16(9-10-26(21)22)15-24-11-13-25(14-12-24)17-5-7-18(8-6-17)27(29)30/h1-8,15H,9-14H2

InChIK : RZQUNOANALSKFV-UHFFFAOYSA-N

TotalMolweight : 403.441

Molweight : 403.441

MonoisotopicMass : 403.16444

CLogP : 1.3746

CLogS : -3.404

H Acceptors : 8

TotalSurfaceArea : 295.08

Relative PSA : 0.22238

PolarSurfaceArea : 84.97

Druglikeness : 0.99267

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 1

StereoCon :

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1 - (3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
2 - (3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
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