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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
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-10-7nonehighhighC9H11NO149.192-1.8715
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-13-0nonenonelowC8H7NO2149.149-10.212
100-92-5nonenonenoneC11H17N163.2631.1672
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-86-8nonenonenoneC7H1296.1723-10.397
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-71-0nonenonenoneC7H9N107.155-2.2725
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-51-6highhighhighC7H8O108.14-2.2456
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100033-28-1lownonehighC6H9N7179.186-2.3035
100017-22-9highhighhighC5H8O2100.117-8.1063
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-61-8highnonenoneC7H9N107.155-0.23765
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000269-67-9nonenonenoneC13H22N4234.3460.99367
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100020-83-5nonenonelowC7H11O3B153.972-20.814
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-47-0highnonehighC7H5N103.124-6.0498
100-63-0highhighnoneC6H8N2108.144-4.3224
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-30-2nonenonehighC9H16O140.225-7.4662
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-52-7highhighhighC7H6O106.124-4.225
100-74-3highnonehighC6H13NO115.1753.7593