Chemical : (2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl 2-methylprop-2-enoate
Casrn : 145875-07-6 |
MolName : (2-Oxo-1,3-benzoxazol-3(2H)-yl)methyl 2-methylprop-2-enoate |
MolecularFormula : C12H11NO4 |
Smiles : CC(C(OCN(c(cccc1)c1O1)C1=O)=O)=C |
InChI : InChI=1S/C12H11NO4/c1-8(2)11(14)16-7-13-9-5-3-4-6-10(9)17-12(13)15/h3-6H,1,7H2,2H3 |
InChIK : BCFMCQBIAXTIDC-UHFFFAOYSA-N |
CanonicalSyTyLFy : ceeb0192e9a99d83 |
TotalMolweight : 233.222 |
Molweight : 233.222 |
MonoisotopicMass : 233.068809 |
CLogP : 2.3188 |
CLogS : -3.557 |
H Acceptors : 5 |
TotalSurfaceArea : 174.33 |
Relative PSA : 0.28469 |
PolarSurfaceArea : 55.84 |
Druglikeness : -24.545 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.43351 |
Molecular Complexity : 0.74106 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |