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100004 95 3 | Cheminformatics

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

Nasty Functions :

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

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-29-8nonenonenoneC8H9NO3167.163-8.928
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-10-7nonehighhighC9H11NO149.192-1.8715
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100020-95-9highnonelowC12H17OCl212.719-11.962
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100009-23-2nonenonehighC17H22226.362-9.7346
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-38-9nonenonehighC6H15NS133.2580.17671
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-47-0highnonehighC7H5N103.124-6.0498
100-65-2highnonenoneC6H7NO109.128-1.548
100-18-5nonenonenoneC12H18162.275-2.5088
1000269-68-0nonenonenoneC14H24N4248.3730.99367
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-63-0highhighnoneC6H8N2108.144-4.3224
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-73-2highnonenoneC6H8O2112.128-6.3422
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-83-4highnonelowC7H6O2122.123-4.1407
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-50-5nonenonehighC7H10O110.155-9.6048
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-81-2nonenonenoneC8H11N121.182-2.1005
100-69-6nonenonenoneC7H7N105.14-4.4598