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100004 94 2 | Cheminformatics

Chemical : 2-(3-Methylphenyl)pyridine-4-carboxylic acid

Casrn : 100004-94-2

MolName : 2-(3-Methylphenyl)pyridine-4-carboxylic acid

MolecularFormula : C13H11NO2

Smiles : Cc1cccc(-c2nccc(C(O)=O)c2)c1

InChI : InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-11(13(15)16)5-6-14-12/h2-8H,1H3,(H,15,16)

InChIK : IAIXMJKQOKCRSW-UHFFFAOYSA-N

CanonicalSyTyLFy : 6e5776c8b5a9653a

TotalMolweight : 213.235

Molweight : 213.235

MonoisotopicMass : 213.078979

CLogP : 2.2379

CLogS : -2.956

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 168.14

Relative PSA : 0.22071

PolarSurfaceArea : 50.19

Druglikeness : -1.5864

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5625

Molecula Flexibility : 0.39109

Molecular Complexity : 0.67407

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-65-2highnonenoneC6H7NO109.128-1.548
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-38-9nonenonehighC6H15NS133.2580.17671
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-45-8nonenonehighC7H9N107.155-10.018
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-82-3nonenonenoneC7H8NF125.146-3.4112
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-30-2nonenonehighC9H16O140.225-7.4662
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-22-1highhighnoneC10H16N2164.2510.40939
100-47-0highnonehighC7H5N103.124-6.0498
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-18-5nonenonenoneC12H18162.275-2.5088
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-13-0nonenonelowC8H7NO2149.149-10.212
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-69-7highnonelowC7H18SSn252.996-9.6969
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-49-2nonenonenoneC7H14O114.187-9.3679
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-61-8highnonenoneC7H9N107.155-0.23765
10000-42-7highhighlowC20H18N4O3362.388-5.7793