Chemical : (2S)-1-Azabicyclo[2.2.2]octane-2-carboxylic acid
Casrn : 10344-62-4 |
MolName : (2S)-1-Azabicyclo[2.2.2]octane-2-carboxylic acid |
MolecularFormula : C8H13NO2 |
Smiles : OC([C@H]1N(CC2)CCC2C1)=O |
InChI : InChI=1S/C8H13NO2/c10-8(11)7-5-6-1-3-9(7)4-2-6/h6-7H,1-5H2,(H,10,11)/t7-/m0/s1 |
InChIK : LIUAALCHBQSCCX-ZETCQYMHSA-N |
CanonicalSyTyLFy : a87af5c8ee93e1ef |
TotalMolweight : 155.196 |
Molweight : 155.196 |
MonoisotopicMass : 155.094629 |
CLogP : -0.7484 |
CLogS : -0.892 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 114.7 |
Relative PSA : 0.25885 |
PolarSurfaceArea : 40.54 |
Druglikeness : 2.1533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.32817 |
Molecular Complexity : 0.66789 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |