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 |
---|---|---|---|---|---|---|
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
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 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |