Chemical : (2,4-Dihydroxyquinolin-3-yl)(2,3,4-trimethoxyphenyl)methanone
Casrn : 90182-18-6 |
MolName : (2,4-Dihydroxyquinolin-3-yl)(2,3,4-trimethoxyphenyl)methanone |
MolecularFormula : C19H17NO6 |
Smiles : COc(ccc(C(c(c(O)nc1ccccc11)c1O)=O)c1OC)c1OC |
InChI : InChI=1S/C19H17NO6/c1-24-13-9-8-11(17(25-2)18(13)26-3)16(22)14-15(21)10-6-4-5-7-12(10)20-19(14)23/h4-9H,1-3H3,(H2,20,21,23) |
InChIK : RVGAPZYPPPGAPP-UHFFFAOYSA-N |
CanonicalSyTyLFy : d38e844f1d9b2a91 |
TotalMolweight : 355.345 |
Molweight : 355.345 |
MonoisotopicMass : 355.105589 |
CLogP : 2.5556 |
CLogS : -4.409 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 263.61 |
Relative PSA : 0.30428 |
PolarSurfaceArea : 98.11 |
Druglikeness : -0.7252 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.48643 |
Molecular Complexity : 0.87743 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |