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C25H19NO6 | Cheminformatics
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(2-oxooxolan-3-yl) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

Molecular Formula : C25H19NO6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(2-oxooxolan-3-yl) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is a drug-like molecule.

MolName : (2-oxooxolan-3-yl) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

MolecularFormula : C25H19NO6

Smiles : O=C(c1c(CC/C2=C\c(cc3)cc4c3OCO4)c2nc2ccccc12)OC(CCO1)C1=O

InChI : InChI=1S/C25H19NO6/c27-24-20(9-10-29-24)32-25(28)22-16-3-1-2-4-18(16)26-23-15(6-7-17(22)23)11-14-5-8-19-21(12-14)31-13-30-19/h1-5,8,11-12,20H,6-7,9-10,13H2/t20-/m0/s1

InChIK : ODNMCJONTPNJMU-FQEVSTJZSA-N

TotalMolweight : 429.427

Molweight : 429.427

MonoisotopicMass : 429.121239

CLogP : 3.8491

CLogS : -5.779

H Acceptors : 7

TotalSurfaceArea : 307.39

Relative PSA : 0.25066

PolarSurfaceArea : 83.95

Druglikeness : -0.30511

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 10

Aromatic Nitrogens : 1

StereoCon : racemate

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1 - (2-oxooxolan-3-yl) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
2 - (2-oxooxolan-3-yl) (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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