Chemical : (2,4-Dihydroxy-8-methylquinolin-3-yl)(3,4-dimethoxyphenyl)methanone
Casrn : 90182-16-4 |
MolName : (2,4-Dihydroxy-8-methylquinolin-3-yl)(3,4-dimethoxyphenyl)methanone |
MolecularFormula : C19H17NO5 |
Smiles : Cc(cccc1c(O)c2C(c(cc3)cc(OC)c3OC)=O)c1nc2O |
InChI : InChI=1S/C19H17NO5/c1-10-5-4-6-12-16(10)20-19(23)15(18(12)22)17(21)11-7-8-13(24-2)14(9-11)25-3/h4-9H,1-3H3,(H2,20,22,23) |
InChIK : HYRFFLWKXOXOSF-UHFFFAOYSA-N |
CanonicalSyTyLFy : e377c0f312c9e92a |
TotalMolweight : 339.346 |
Molweight : 339.346 |
MonoisotopicMass : 339.110674 |
CLogP : 2.9695 |
CLogS : -4.735 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 253.61 |
Relative PSA : 0.27684 |
PolarSurfaceArea : 88.88 |
Druglikeness : -0.75838 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.4311 |
Molecular Complexity : 0.86391 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
2 Click to Load Molecule - (2,4-Dihydroxy-8-methylquinolin-3-yl)(3,4-dimethoxyphenyl)methanone
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