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100004 80 6 | Cheminformatics

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

Casrn : 100004-80-6

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

MolecularFormula : C13H11NO3

Smiles : COc1cccc(-c(cncc2)c2C(O)=O)c1

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

InChIK : HPLROODMIKZKDI-UHFFFAOYSA-N

CanonicalSyTyLFy : ead1a1909ac84897

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 : 0.52941

Molecula Flexibility : 0.44787

Molecular Complexity : 0.72141

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
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000269-65-7nonenonenoneC12H19N3205.3040.25629
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100019-40-7nonenonenoneC14H15NO3245.277-1.947
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-65-2highnonenoneC6H7NO109.128-1.548
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-92-5nonenonenoneC11H17N163.2631.1672
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-87-8nonenonenoneC7H8O3S172.204-10.732
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-46-9nonenonenoneC7H9N107.155-2.0712
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
10002-97-8nonenonenoneC18H30O2278.4340.24997
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-51-6highhighhighC7H8O108.14-2.2456
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-75-4highhighhighC5H10N2O114.147-0.86877
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000-57-3highnonelowC6H16SSn238.969-7.4261