Chemical : (2,3-Dimethoxypyridin-4-yl)boronic acid
Casrn : 1031438-93-3 |
MolName : (2,3-Dimethoxypyridin-4-yl)boronic acid |
MolecularFormula : C7H10NO4B |
Smiles : COc1c(B(O)O)ccnc1OC |
InChI : InChI=1S/C7H10BNO4/c1-12-6-5(8(10)11)3-4-9-7(6)13-2/h3-4,10-11H,1-2H3 |
InChIK : OTOWSMDVBDBKAX-UHFFFAOYSA-N |
CanonicalSyTyLFy : fcf8333c3923d581 |
TotalMolweight : 182.97 |
Molweight : 182.97 |
MonoisotopicMass : 183.070289 |
CLogP : 0.5935 |
CLogS : 1.339 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 143.84 |
Relative PSA : 0.39746 |
PolarSurfaceArea : 71.81 |
Druglikeness : -12.708 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.53846 |
Molecula Flexibility : 0.37891 |
Molecular Complexity : 0.73034 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |