Chemical : (1R)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid
Casrn : 786577-75-1 |
MolName : (1R)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid |
MolecularFormula : C9H13NO2 |
Smiles : CN([C@@H]1CC2)C2C=CC1C(O)=O |
InChI : InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h2,4,6-8H,3,5H2,1H3,(H,11,12)/t6?,7?,8-/m1/s1 |
InChIK : BBBNTRDOFVZKBT-KAVNDROISA-N |
CanonicalSyTyLFy : ca01e57f513369e1 |
TotalMolweight : 167.207 |
Molweight : 167.207 |
MonoisotopicMass : 167.094629 |
CLogP : -0.8553 |
CLogS : -1.012 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 124.68 |
Relative PSA : 0.23813 |
PolarSurfaceArea : 40.54 |
Druglikeness : 1.4732 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.4046 |
Molecular Complexity : 0.79511 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |