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100004 79 3 | Cheminformatics

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

Casrn : 100004-79-3

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

MolecularFormula : C13H11NO2

Smiles : Cc1cccc(-c(cncc2)c2C(O)=O)c1

InChI : InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-14-6-5-11(12)13(15)16/h2-8H,1H3,(H,15,16)

InChIK : JPYJKCJVVYAAMS-UHFFFAOYSA-N

CanonicalSyTyLFy : f1f6e5ca460da998

TotalMolweight : 213.235

Molweight : 213.235

MonoisotopicMass : 213.078979

CLogP : 2.1469

CLogS : -3.264

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 168.14

Relative PSA : 0.22071

PolarSurfaceArea : 50.19

Druglikeness : -1.5864

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.41217

Molecular Complexity : 0.70389

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-46-9nonenonenoneC7H9N107.155-2.0712
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
017257-81-7nonenonenoneC6H10O2114.1430.9106
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100020-95-9highnonelowC12H17OCl212.719-11.962
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-52-7highhighhighC7H6O106.124-4.225
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-39-0highhighnoneC7H7Br171.037-7.8241
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000339-31-0nonenonehighC12H16NCl209.7190.65299
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100017-22-9highhighhighC5H8O2100.117-8.1063
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-87-8nonenonenoneC7H8O3S172.204-10.732
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-63-0highhighnoneC6H8N2108.144-4.3224
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-51-6highhighhighC7H8O108.14-2.2456
100-10-7nonehighhighC9H11NO149.192-1.8715
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-54-9nonenonenoneC6H4N2104.112-6.0498
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100007-62-3nonenonehighC8H13NO139.197-8.1398
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-30-2nonenonehighC9H16O140.225-7.4662
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-97-0highhighhighC6H12N4140.1891.5849
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285