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 |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |