Chemical : Potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide
Casrn : 76350-35-1 |
MolName : Potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide |
MolecularFormula : K.C8H10NO5S |
Smiles : CC(C)([C@H](C([O-])=O)N([C@H]1C2)C2=O)S1(=O)=O.[K+] |
InChI : InChI=1S/C8H11NO5S.K/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6-;/m1./s1 |
InChIK : GUTWDTLMHVVPEX-KGZKBUQUSA-M |
CanonicalSyTyLFy : e2b4d61989b95a3b |
TotalMolweight : 271.333 |
Molweight : 232.235 |
MonoisotopicMass : 232.027969 |
CLogP : -2.2316 |
CLogS : -0.47 |
H Acceptors : 6 |
TotalSurfaceArea : 142.1 |
Relative PSA : 0.51013 |
PolarSurfaceArea : 102.96 |
Druglikeness : 3.8854 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.21812 |
Molecular Complexity : 0.88723 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
2 Click to Load Molecule - Potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4,4-dioxide
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