Chemical : (1S,3R,4R)-2-Azabicyclo[2.2.1]heptane-3-carboxylic acid--hydrogen chloride (1/1)
Casrn : 448949-66-4 |
MolName : (1S,3R,4R)-2-Azabicyclo[2.2.1]heptane-3-carboxylic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C7H11NO2 |
Smiles : OC([C@@H]1N[C@@H]2C[C@H]1CC2)=O.Cl |
InChI : InChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-2-5(3-4)8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4-,5-,6-;/m1./s1 |
InChIK : WUKAJPOKLIRLLD-RWOHWRPJSA-N |
CanonicalSyTyLFy : 2708e6f960971c11 |
TotalMolweight : 177.63 |
Molweight : 141.169 |
MonoisotopicMass : 141.078979 |
CLogP : -2.3117 |
CLogS : -1.332 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 100.84 |
Relative PSA : 0.37287 |
PolarSurfaceArea : 49.33 |
Druglikeness : 0.35975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.34347 |
Molecular Complexity : 0.77424 |
Fragments : 2 |
Non HAtoms : 10 |
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 : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
2 Click to Load Molecule - (1S,3R,4R)-2-Azabicyclo[2.2.1]heptane-3-carboxylic acid--hydrogen chloride (1/1)
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