Chemical : (2,4-Dihydroxyquinolin-3-yl)(4-nitrophenyl)methanone
Casrn : 90182-31-3 |
MolName : (2,4-Dihydroxyquinolin-3-yl)(4-nitrophenyl)methanone |
MolecularFormula : C16H10N2O5 |
Smiles : [O-][N+](c(cc1)ccc1C(c(c(O)nc1ccccc11)c1O)=O)=O |
InChI : InChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)17-16(13)21/h1-8H,(H2,17,20,21) |
InChIK : RJLAQNKPADLNMS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 674450377a09562 |
TotalMolweight : 310.264 |
Molweight : 310.264 |
MonoisotopicMass : 310.058973 |
CLogP : 1.6736 |
CLogS : -4.815 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 220.5 |
Relative PSA : 0.36567 |
PolarSurfaceArea : 116.24 |
Druglikeness : -6.0355 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56522 |
Molecula Flexibility : 0.45956 |
Molecular Complexity : 0.84008 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |