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1000025 93 3 | Cheminformatics

Chemical : 3,5-Bis(benzyloxy)pyridine-2-carboxylic acid

Casrn : 1000025-93-3

MolName : 3,5-Bis(benzyloxy)pyridine-2-carboxylic acid

MolecularFormula : C20H17NO4

Smiles : OC(c(c(OCc1ccccc1)c1)ncc1OCc1ccccc1)=O

InChI : InChI=1S/C20H17NO4/c22-20(23)19-18(25-14-16-9-5-2-6-10-16)11-17(12-21-19)24-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,22,23)

InChIK : OEJYKWLDGWAOIF-UHFFFAOYSA-N

CanonicalSyTyLFy : e689c2bd93a86cb3

TotalMolweight : 335.358

Molweight : 335.358

MonoisotopicMass : 335.115759

CLogP : 2.894

CLogS : -3.54

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 263.16

Relative PSA : 0.21702

PolarSurfaceArea : 68.65

Druglikeness : -1.6731

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Molecula Flexibility : 0.41308

Molecular Complexity : 0.74499

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Symmetricatoms : 4

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-55-0nonenonenoneC6H7NO109.128-1.9045
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-07-2highhighlowC8H7O2Cl170.595-10.49
10003-67-5nonenonenoneC33H62O6554.849-22.973
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-92-5nonenonenoneC11H17N163.2631.1672
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10001-13-5nonenonehighC12H22N2O210.323.9217
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-52-7highhighhighC7H6O106.124-4.225
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-82-4lowhighhighC2H6N2O290.08160.41759
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-38-9nonenonehighC6H15NS133.2580.17671
100-57-2highlowlowC6H6OHg294.703-2.3891
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-44-7highhighnoneC7H7Cl126.586-2.365
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-62-9lownonenoneC7H7N105.14-1.1924
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-30-2nonenonehighC9H16O140.225-7.4662
100011-00-5nonenonenoneC15H24O2236.354-18.044