Chemical : (2,4-Dihydroxyquinolin-3-yl)(2,4,5-trimethoxyphenyl)methanone
Casrn : 90182-19-7 |
MolName : (2,4-Dihydroxyquinolin-3-yl)(2,4,5-trimethoxyphenyl)methanone |
MolecularFormula : C19H17NO6 |
Smiles : COc(cc(c(OC)c1)OC)c1C(c(c(O)nc1ccccc11)c1O)=O |
InChI : InChI=1S/C19H17NO6/c1-24-13-9-15(26-3)14(25-2)8-11(13)18(22)16-17(21)10-6-4-5-7-12(10)20-19(16)23/h4-9H,1-3H3,(H2,20,21,23) |
InChIK : DRJSJNVKWMTCAO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4daad97d7ffc6c33 |
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 : 0.45085 |
Molecular Complexity : 0.87147 |
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 |
|---|---|---|---|---|---|---|
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |