Chemical : (2-Methyl-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)acetic acid
Casrn : 60248-78-4 |
MolName : (2-Methyl-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)acetic acid |
MolecularFormula : C13H12O4 |
Smiles : CC1(CC(O)=O)OC(c2ccccc2)=CC1=O |
InChI : InChI=1S/C13H12O4/c1-13(8-12(15)16)11(14)7-10(17-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)/t13-/m0/s1 |
InChIK : RNWQVRHABWZMIS-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 788e5b727ca8285 |
TotalMolweight : 232.234 |
Molweight : 232.234 |
MonoisotopicMass : 232.07356 |
CLogP : 1.3346 |
CLogS : -2.185 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 172.75 |
Relative PSA : 0.28469 |
PolarSurfaceArea : 63.6 |
Druglikeness : 0.82735 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.45901 |
Molecular Complexity : 0.74421 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |