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 |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |