Chemical : (2H-1,3-Benzodioxol-5-yl)(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
Casrn : 70156-95-5 |
MolName : (2H-1,3-Benzodioxol-5-yl)(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone |
MolecularFormula : C14H13NO4 |
Smiles : O=C(c(cc1)cc2c1OCO2)N1OC2C=CC1CC2 |
InChI : InChI=1S/C14H13NO4/c16-14(15-10-2-4-11(19-15)5-3-10)9-1-6-12-13(7-9)18-8-17-12/h1-2,4,6-7,10-11H,3,5,8H2 |
InChIK : UULBXGPTOFYQML-UHFFFAOYSA-N |
CanonicalSyTyLFy : cccbcaade5b06cd2 |
TotalMolweight : 259.26 |
Molweight : 259.26 |
MonoisotopicMass : 259.084459 |
CLogP : 1.7851 |
CLogS : -3.414 |
H Acceptors : 5 |
TotalSurfaceArea : 183.59 |
Relative PSA : 0.25377 |
PolarSurfaceArea : 48 |
Druglikeness : 0.43624 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.45232 |
Molecular Complexity : 0.80899 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
2 Click to Load Molecule - (2H-1,3-Benzodioxol-5-yl)(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|