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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
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100017-22-9highhighhighC5H8O2100.117-8.1063
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-18-5nonenonenoneC12H18162.275-2.5088
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-92-5nonenonenoneC11H17N163.2631.1672
1000-86-8nonenonenoneC7H1296.1723-10.397
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000-91-5nonenonehighC5H14OSi118.251-35.679
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-54-9nonenonenoneC6H4N2104.112-6.0498
100009-23-2nonenonehighC17H22226.362-9.7346
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-44-7highhighnoneC7H7Cl126.586-2.365
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-38-9nonenonehighC6H15NS133.2580.17671
100012-67-7highhighhighC12H12O5236.222-19.846
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-74-3highnonehighC6H13NO115.1753.7593
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-13-0nonenonelowC8H7NO2149.149-10.212
100-68-5nonenonenoneC7H8S124.207-1.735
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100033-59-8nonenonenoneC8H16N2140.2290.9406
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-71-0nonenonenoneC7H9N107.155-2.2725
100-47-0highnonehighC7H5N103.124-6.0498
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-55-0nonenonenoneC6H7NO109.128-1.9045
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000269-67-9nonenonenoneC13H22N4234.3460.99367