Chemical : (2-Oxo-3-sulfanylpyrrolidin-1-yl)acetic acid
Casrn : 104473-02-1 |
MolName : (2-Oxo-3-sulfanylpyrrolidin-1-yl)acetic acid |
MolecularFormula : C6H9NO3S |
Smiles : OC(CN(CCC1S)C1=O)=O |
InChI : InChI=1S/C6H9NO3S/c8-5(9)3-7-2-1-4(11)6(7)10/h4,11H,1-3H2,(H,8,9)/t4-/m0/s1 |
InChIK : CASZUKRVMSWQHA-BYPYZUCNSA-N |
CanonicalSyTyLFy : 250ff4fc35b47aaf |
TotalMolweight : 175.207 |
Molweight : 175.207 |
MonoisotopicMass : 175.030314 |
CLogP : -0.7923 |
CLogS : -0.833 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 121.79 |
Relative PSA : 0.5365 |
PolarSurfaceArea : 96.41 |
Druglikeness : -4.7917 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.49919 |
Molecular Complexity : 0.7167 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |