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100004 95 3 2-(3-Methoxyphenyl)pyridine-4-carboxylic acid | Chemryt

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

Casrn : 100004-95-3

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

MolecularFormula : C13H11NO3

Smiles : COc1cccc(-c2nccc(C(O)=O)c2)c1

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

InChIK : CVHWXPCBLBMQDT-UHFFFAOYSA-N

CanonicalSyTyLFy : b803af7db1dd5e4c

TotalMolweight : 229.234

Molweight : 229.234

MonoisotopicMass : 229.073894

CLogP : 1.824

CLogS : -2.63

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

Shape Index : 0.58824

Molecula Flexibility : 0.42629

Molecular Complexity : 0.69426

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-63-1nonenonehighC8H18O130.23-19.78
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-52-7highhighhighC7H6O106.124-4.225
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-09-4nonenonenoneC8H8O3152.149-1.597
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100007-62-3nonenonehighC8H13NO139.197-8.1398
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-65-2highnonenoneC6H7NO109.128-1.548
100-38-9nonenonehighC6H15NS133.2580.17671
10-00-4nonenonenoneC28H34O8498.57-4.8409
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-22-1highhighnoneC10H16N2164.2510.40939
100-79-8nonelownoneC6H12O3132.158-9.8672
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-86-7nonenonenoneC10H14O150.22-2.4187
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-39-0highhighnoneC7H7Br171.037-7.8241
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-50-5nonenonehighC7H10O110.155-9.6048
100-57-2highlowlowC6H6OHg294.703-2.3891
100-82-3nonenonenoneC7H8NF125.146-3.4112
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-45-8nonenonehighC7H9N107.155-10.018
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-57-3highnonelowC6H16SSn238.969-7.4261
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-96-9highnonenoneC7H10N2O138.169-1.7412
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000284-53-6nonenonehighC18H36O2284.482-15.583