Chemical : (1,3-Oxazol-2-yl){4-[(propan-2-yl)oxy]phenyl}methanone
Casrn : 898760-01-5 |
MolName : (1,3-Oxazol-2-yl){4-[(propan-2-yl)oxy]phenyl}methanone |
MolecularFormula : C13H13NO3 |
Smiles : CC(C)Oc(cc1)ccc1C(c1ncco1)=O |
InChI : InChI=1S/C13H13NO3/c1-9(2)17-11-5-3-10(4-6-11)12(15)13-14-7-8-16-13/h3-9H,1-2H3 |
InChIK : MUHDJKULAXYJHS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 439c63039498fbd8 |
TotalMolweight : 231.25 |
Molweight : 231.25 |
MonoisotopicMass : 231.089544 |
CLogP : 1.9471 |
CLogS : -3.145 |
H Acceptors : 4 |
TotalSurfaceArea : 186.24 |
Relative PSA : 0.25838 |
PolarSurfaceArea : 52.33 |
Druglikeness : 0.0745 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.51428 |
Molecular Complexity : 0.63297 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |