Chemical : 3-(3-Methoxyphenyl)pyridine-4-carboxylic acid
Casrn : 100004-80-6 |
MolName : 3-(3-Methoxyphenyl)pyridine-4-carboxylic acid |
MolecularFormula : C13H11NO3 |
Smiles : COc1cccc(-c(cncc2)c2C(O)=O)c1 |
InChI : InChI=1S/C13H11NO3/c1-17-10-4-2-3-9(7-10)12-8-14-6-5-11(12)13(15)16/h2-8H,1H3,(H,15,16) |
InChIK : HPLROODMIKZKDI-UHFFFAOYSA-N |
CanonicalSyTyLFy : ead1a1909ac84897 |
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 : 0.52941 |
Molecula Flexibility : 0.44787 |
Molecular Complexity : 0.72141 |
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 |
|---|---|---|---|---|---|---|
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |