Chemical : (1,4-Dioxaspiro[4.5]decan-8-yl)acetic acid
Casrn : 134136-04-2 |
MolName : (1,4-Dioxaspiro[4.5]decan-8-yl)acetic acid |
MolecularFormula : C10H16O4 |
Smiles : OC(CC(CC1)CCC11OCCO1)=O |
InChI : InChI=1S/C10H16O4/c11-9(12)7-8-1-3-10(4-2-8)13-5-6-14-10/h8H,1-7H2,(H,11,12) |
InChIK : RDZCSTLPRXANJV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 98bfb2b2ccdfe039 |
TotalMolweight : 200.233 |
Molweight : 200.233 |
MonoisotopicMass : 200.10486 |
CLogP : 0.6528 |
CLogS : -1.741 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 149.83 |
Relative PSA : 0.30795 |
PolarSurfaceArea : 55.76 |
Druglikeness : -7.3623 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.4045 |
Molecular Complexity : 0.58251 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |