Chemical : Potassium 5-oxido-3,4-dihydro-2H-pyrrole-2-carboxylate--5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid (2/1/1)
Casrn : 37736-58-6 |
MolName : Potassium 5-oxido-3,4-dihydro-2H-pyrrole-2-carboxylate--5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid (2/1/1) |
MolecularFormula : K.K.C5H7NO3.C5H5NO3 |
Smiles : [O-]C([C@H](CC1)N=C1[O-])=O.OC([C@H](CC1)N=C1O)=O.[K+].[K+] |
InChI : InChI=1S/2C5H7NO3.2K/c2*7-4-2-1-3(6-4)5(8)9;;/h2*3H,1-2H2,(H,6,7)(H,8,9);;/q;;2*+1/p-2/t2*3-;;/m00../s1 |
InChIK : IKYMUGFSWYMGJW-OYIAIMIOSA-L |
CanonicalSyTyLFy : 2981d991dafed66f |
TotalMolweight : 334.409 |
Molweight : 129.115 |
MonoisotopicMass : 129.042594 |
CLogP : -1.2089 |
CLogS : -0.754 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 93.44 |
Relative PSA : 0.54313 |
PolarSurfaceArea : 69.89 |
Druglikeness : -2.1326 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.40801 |
Molecular Complexity : 0.77276 |
Fragments : 4 |
Non HAtoms : 9 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
2 Click to Load Molecule - Potassium 5-oxido-3,4-dihydro-2H-pyrrole-2-carboxylate--5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid (2/1/1)
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