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100004 81 7 | Cheminformatics

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

Casrn : 100004-81-7

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

MolecularFormula : C13H11NO3

Smiles : COc(cccc1)c1-c(cncc1)c1C(O)=O

InChI : InChI=1S/C13H11NO3/c1-17-12-5-3-2-4-9(12)11-8-14-7-6-10(11)13(15)16/h2-8H,1H3,(H,15,16)

InChIK : MEYHBIZGGUXZHE-UHFFFAOYSA-N

CanonicalSyTyLFy : 98cb334b06935f99

TotalMolweight : 229.234

Molweight : 229.234

MonoisotopicMass : 229.073894

CLogP : 1.733

CLogS : -2.938

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 178.14

Relative PSA : 0.26445

PolarSurfaceArea : 59.42

Druglikeness : -1.3547

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.47059

Molecula Flexibility : 0.3743

Molecular Complexity : 0.75329

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-83-4highnonelowC7H6O2122.123-4.1407
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-69-6nonenonenoneC7H7N105.14-4.4598
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-18-5nonenonenoneC12H18162.275-2.5088
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-39-0highhighnoneC7H7Br171.037-7.8241
100-99-2nonenonelowC12H27Al198.328-22.009
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-62-9lownonenoneC7H7N105.14-1.1924
100-74-3highnonehighC6H13NO115.1753.7593
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-52-7highhighhighC7H6O106.124-4.225
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-89-0nonenonelowC18H36O6B2370.1-16.157
10000-42-7highhighlowC20H18N4O3362.388-5.7793
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-21-0highnonehighC8H6O4166.132-1.8442
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000-69-7highnonelowC7H18SSn252.996-9.6969
100004-54-4nonehighnoneC4H8Te183.708-3.9699
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-63-1nonenonehighC8H18O130.23-19.78
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-76-5nonenonehighC7H13N111.1873.5517
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100009-23-2nonenonehighC17H22226.362-9.7346
100-70-9nonenonenoneC6H4N2104.112-6.0498
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100017-22-9highhighhighC5H8O2100.117-8.1063
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815