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100004 94 2 2-(3-Methylphenyl)pyridine-4-carboxylic acid | Chemryt

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

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-40-3nonenonehighC8H12108.183-9.1684
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-83-4highnonelowC7H6O2122.123-4.1407
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-79-8nonelownoneC6H12O3132.158-9.8672
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-87-9nonenonenoneC7H1296.1723-2.6557
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100005-12-7nonenonelowC11H10NCl191.662.2675
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-09-4nonenonenoneC8H8O3152.149-1.597
100-39-0highhighnoneC7H7Br171.037-7.8241
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000-69-7highnonelowC7H18SSn252.996-9.6969
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-64-1highhighnoneC6H11NO113.159-6.4182
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000-86-8nonenonenoneC7H1296.1723-10.397
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-65-2highnonenoneC6H7NO109.128-1.548
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-97-0highhighhighC6H12N4140.1891.5849
100-57-2highlowlowC6H6OHg294.703-2.3891
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6