Chemical : 3-(2-Methoxyphenyl)pyridine-4-carboxylic acid
Casrn : 100004-81-7 |
MolName : 3-(2-Methoxyphenyl)pyridine-4-carboxylic acid |
MolecularFormula : C13H11NO3 |
Smiles : COc(cccc1)c1-c(cncc1)c1C(O)=O |
InChI : InChI=1S/C13H11NO3/c1-17-12-5-3-2-4-9(12)11-8-14-7-6-10(11)13(15)16/h2-8H,1H3,(H,15,16) |
InChIK : MEYHBIZGGUXZHE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 98cb334b06935f99 |
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 : 0.47059 |
Molecula Flexibility : 0.3743 |
Molecular Complexity : 0.75329 |
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 |
---|---|---|---|---|---|---|
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |