Chemical : (2,4-Dihydroxyquinolin-3-yl)(2-ethoxyphenyl)methanone
Casrn : 90182-10-8 |
MolName : (2,4-Dihydroxyquinolin-3-yl)(2-ethoxyphenyl)methanone |
MolecularFormula : C18H15NO4 |
Smiles : CCOc(cccc1)c1C(c(c(O)nc1ccccc11)c1O)=O |
InChI : InChI=1S/C18H15NO4/c1-2-23-14-10-6-4-8-12(14)17(21)15-16(20)11-7-3-5-9-13(11)19-18(15)22/h3-10H,2H2,1H3,(H2,19,20,22) |
InChIK : JNAXUGHRLSUKFH-UHFFFAOYSA-N |
CanonicalSyTyLFy : ce0c03c0e45406dc |
TotalMolweight : 309.32 |
Molweight : 309.32 |
MonoisotopicMass : 309.100109 |
CLogP : 3.1019 |
CLogS : -4.673 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 232.85 |
Relative PSA : 0.25858 |
PolarSurfaceArea : 79.65 |
Druglikeness : -2.3151 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.44638 |
Molecular Complexity : 0.8267 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |