Chemical : (1R,2S)-2-aminocyclopent-3-ene-1-carboxylic acid
Casrn : 154568-20-4 |
MolName : (1R,2S)-2-aminocyclopent-3-ene-1-carboxylic acid |
MolecularFormula : C6H9NO2 |
Smiles : N[C@H]1C=CC[C@H]1C(O)=O |
InChI : InChI=1S/C6H9NO2/c7-5-3-1-2-4(5)6(8)9/h1,3-5H,2,7H2,(H,8,9)/t4-,5+/m1/s1 |
InChIK : NLCBWTXCWRLPIR-UHNVWZDZSA-N |
CanonicalSyTyLFy : 551d32fb5618e304 |
TotalMolweight : 127.142 |
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 : -3.3575 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.48882 |
Molecular Complexity : 0.76113 |
Fragments : 1 |
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 |
|---|---|---|---|---|---|---|
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |