Chemical : (1-Oxaspiro[2.5]octan-2-yl)(phenyl)methanone
Casrn : 89149-54-2 |
MolName : (1-Oxaspiro[2.5]octan-2-yl)(phenyl)methanone |
MolecularFormula : C14H16O2 |
Smiles : O=C(C1OC11CCCCC1)c1ccccc1 |
InChI : InChI=1S/C14H16O2/c15-12(11-7-3-1-4-8-11)13-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-10H2/t13-/m1/s1 |
InChIK : VDXQYENZEORIHE-CYBMUJFWSA-N |
CanonicalSyTyLFy : 778591b830e5cf44 |
TotalMolweight : 216.279 |
Molweight : 216.279 |
MonoisotopicMass : 216.11503 |
CLogP : 2.0958 |
CLogS : -3.528 |
H Acceptors : 2 |
TotalSurfaceArea : 173.37 |
Relative PSA : 0.17702 |
PolarSurfaceArea : 29.6 |
Druglikeness : -4.1278 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.625 |
Molecula Flexibility : 0.42067 |
Molecular Complexity : 0.68629 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |