Chemical : (1S,5S,7S)-6,8-Dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
Casrn : 639470-83-0 |
MolName : (1S,5S,7S)-6,8-Dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid |
MolecularFormula : C6H9NO4 |
Smiles : OC([C@H]1O[C@@H]2O[C@H]1CNC2)=O |
InChI : InChI=1S/C6H9NO4/c8-6(9)5-3-1-7-2-4(10-3)11-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4+,5-/m0/s1 |
InChIK : NTAHOXKMFKBSHB-LMVFSUKVSA-N |
CanonicalSyTyLFy : f60cc03db8ccf51f |
TotalMolweight : 159.14 |
Molweight : 159.14 |
MonoisotopicMass : 159.053159 |
CLogP : -3.7407 |
CLogS : -0.255 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 107.08 |
Relative PSA : 0.53792 |
PolarSurfaceArea : 67.79 |
Druglikeness : -0.5046 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.3069 |
Molecular Complexity : 0.76753 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - (1S,5S,7S)-6,8-Dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
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