Chemical : (1S,4R)-4-Aminocyclopent-2-ene-1-carboxylic acid--hydrogen chloride (1/1)
Casrn : 130931-84-9 |
MolName : (1S,4R)-4-Aminocyclopent-2-ene-1-carboxylic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C6H9NO2 |
Smiles : N[C@H](C1)C=C[C@H]1C(O)=O.Cl |
InChI : InChI=1S/C6H9NO2.ClH/c7-5-2-1-4(3-5)6(8)9;/h1-2,4-5H,3,7H2,(H,8,9);1H/t4-,5-;/m1./s1 |
InChIK : JYDJHYGBXSCMJL-TYSVMGFPSA-N |
CanonicalSyTyLFy : 353a1ab1cef9eb35 |
TotalMolweight : 163.603 |
Molweight : 127.142 |
MonoisotopicMass : 127.063329 |
CLogP : -2.5491 |
CLogS : -0.964 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 97.88 |
Relative PSA : 0.42307 |
PolarSurfaceArea : 63.32 |
Druglikeness : -4.0635 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.48882 |
Molecular Complexity : 0.76113 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
2 Click to Load Molecule - (1S,4R)-4-Aminocyclopent-2-ene-1-carboxylic acid--hydrogen chloride (1/1)
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