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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
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-55-0nonenonenoneC6H7NO109.128-1.9045
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-97-0highhighhighC6H12N4140.1891.5849
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-73-2highnonenoneC6H8O2112.128-6.3422
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-38-9nonenonehighC6H15NS133.2580.17671
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000284-35-4nonenonehighC16H24O4280.363-11.936
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-06-1nonenonenoneC9H10O2150.176-1.6836
100007-67-8highnonelowC5H7OClF2156.559-12.702
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-51-6highhighhighC7H8O108.14-2.2456
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-89-0nonenonelowC18H36O6B2370.1-16.157
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-93-6highhighhighC19H18N2O2S338.43-12.848
100017-22-9highhighhighC5H8O2100.117-8.1063
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-18-5nonenonenoneC12H18162.275-2.5088
100033-28-1lownonehighC6H9N7179.186-2.3035
100-66-3highnonehighC7H8O108.14-2.0846
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-48-1nonenonenoneC6H4N2104.112-6.0498
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-61-8highnonenoneC7H9N107.155-0.23765
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866