Chemical : (1S,3S,4R)-3-Hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
Casrn : 767616-64-8 |
MolName : (1S,3S,4R)-3-Hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylic acid |
MolecularFormula : C7H11NO3 |
Smiles : O[C@@H](C1)[C@@H](CC2)N[C@]12C(O)=O |
InChI : InChI=1S/C7H11NO3/c9-5-3-7(6(10)11)2-1-4(5)8-7/h4-5,8-9H,1-3H2,(H,10,11)/t4-,5-,7+/m1/s1 |
InChIK : FEWLBWFAAPVAFV-XAHCXIQSSA-N |
CanonicalSyTyLFy : 1de86a53e7b6a153 |
TotalMolweight : 157.168 |
Molweight : 157.168 |
MonoisotopicMass : 157.073894 |
CLogP : -3.1351 |
CLogS : -0.882 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 105.1 |
Relative PSA : 0.4824 |
PolarSurfaceArea : 69.56 |
Druglikeness : 0.081248 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.35721 |
Molecular Complexity : 0.82241 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
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 |
|---|---|---|---|---|---|---|
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
2 Click to Load Molecule - (1S,3S,4R)-3-Hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
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