Chemical : (2,3-Dihydro-1,4-benzoxathiin-2-yl)acetic acid
Casrn : 62591-01-9 |
MolName : (2,3-Dihydro-1,4-benzoxathiin-2-yl)acetic acid |
MolecularFormula : C10H10O3S |
Smiles : OC(CC1Oc(cccc2)c2SC1)=O |
InChI : InChI=1S/C10H10O3S/c11-10(12)5-7-6-14-9-4-2-1-3-8(9)13-7/h1-4,7H,5-6H2,(H,11,12)/t7-/m1/s1 |
InChIK : SCDRFFVQCMNORR-SSDOTTSWSA-N |
CanonicalSyTyLFy : 360886500f181813 |
TotalMolweight : 210.252 |
Molweight : 210.252 |
MonoisotopicMass : 210.035065 |
CLogP : 0.7629 |
CLogS : -2.683 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 151.37 |
Relative PSA : 0.3543 |
PolarSurfaceArea : 71.83 |
Druglikeness : 0.42133 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.38905 |
Molecular Complexity : 0.68273 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |