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3-(3-Methylphenyl)pyridine-4-carboxylic acid | C13H11NO2 - Chemryt

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

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
017257-81-7nonenonenoneC6H10O2114.1430.9106
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-65-2highnonenoneC6H7NO109.128-1.548
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-73-2highnonenoneC6H8O2112.128-6.3422
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-82-4lowhighhighC2H6N2O290.08160.41759
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100005-12-7nonenonelowC11H10NCl191.662.2675
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100012-67-7highhighhighC12H12O5236.222-19.846
1000-57-3highnonelowC6H16SSn238.969-7.4261
100020-94-8highnonelowC12H17OCl212.719-11.962
100-71-0nonenonenoneC7H9N107.155-2.2725
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-44-7highhighnoneC7H7Cl126.586-2.365
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-25-4nonenonenoneC6H4N2O4168.108-7.74
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-39-0highhighnoneC7H7Br171.037-7.8241
100-27-6lownonenoneC8H9NO3167.163-9.2735
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-78-8highlownoneC11H24N2184.326-10.254