Chemical : (2,4-Dimethylphenyl)(1,3-oxazol-2-yl)methanone
Casrn : 898784-44-6 |
MolName : (2,4-Dimethylphenyl)(1,3-oxazol-2-yl)methanone |
MolecularFormula : C12H11NO2 |
Smiles : Cc(cc1)cc(C)c1C(c1ncco1)=O |
InChI : InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)11(14)12-13-5-6-15-12/h3-7H,1-2H3 |
InChIK : CSPFCDAZISAQOC-UHFFFAOYSA-N |
CanonicalSyTyLFy : eb304f07ab663212 |
TotalMolweight : 201.224 |
Molweight : 201.224 |
MonoisotopicMass : 201.078979 |
CLogP : 1.9393 |
CLogS : -3.137 |
H Acceptors : 3 |
TotalSurfaceArea : 163.74 |
Relative PSA : 0.23281 |
PolarSurfaceArea : 43.1 |
Druglikeness : 0.37494 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.51533 |
Molecular Complexity : 0.68273 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |