Chemical : (2,4-Dimethoxyphenyl)(pyridin-2-yl)methanone
Casrn : 898780-42-2 |
MolName : (2,4-Dimethoxyphenyl)(pyridin-2-yl)methanone |
MolecularFormula : C14H13NO3 |
Smiles : COc(cc1)cc(OC)c1C(c1ncccc1)=O |
InChI : InChI=1S/C14H13NO3/c1-17-10-6-7-11(13(9-10)18-2)14(16)12-5-3-4-8-15-12/h3-9H,1-2H3 |
InChIK : AGQJUAXUYVZJQQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 21b7567095b70215 |
TotalMolweight : 243.261 |
Molweight : 243.261 |
MonoisotopicMass : 243.089544 |
CLogP : 1.7027 |
CLogS : -2.981 |
H Acceptors : 4 |
TotalSurfaceArea : 194.05 |
Relative PSA : 0.2268 |
PolarSurfaceArea : 48.42 |
Druglikeness : -0.76927 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.45022 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |