(1S,2S,3R,4R)-3-Aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid--hydrogen chloride (1/1)
Formula:HCl.C8H11NO2
CAS:947601-81-2
| Property | Value |
| Casrn | 947601-81-2 |
| MolName | (1S,2S,3R,4R)-3-Aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid--hydrogen chloride (1/1) |
| MolecularFormula | HCl.C8H11NO2 |
| Smiles | N[C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C(O)=O.Cl |
| InChI | InChI=1S/C8H11NO2.ClH/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h1-2,4-7H,3,9H2,(H,10,11);1H/t4-,5-,6+,7-;/m1./s1 |
| InChIK | JZBHUJIMERBHKY-FCWDRERSSA-N |
| CanonicalSyTyLFy | 1a585721359d648f |
| TotalMolweight | 189.641 |
| Molweight | 153.18 |
| MonoisotopicMass | 153.078979 |
| CLogP | -2.3037 |
| CLogS | -1.37 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 109.38 |
| Relative PSA | 0.37859 |
| PolarSurfaceArea | 63.32 |
| Druglikeness | -0.0075 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Molecula Flexibility | 0.36253 |
| Molecular Complexity | 0.78642 |
| Fragments | 2 |
| Non HAtoms | 11 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 3 |
| Sp3Atoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
1 — Click to Load Molecule — (1S,2S,3R,4R)-3-Aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid--hydrogen chloride (1/1) | 2 — Click to Load Molecule — (1S,2S,3R,4R)-3-Aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid--hydrogen chloride (1/1)
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