Chemical : (2,2-Bis{4-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-4-oxobutyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl
Casrn : 116502-73-9 |
MolName : (2,2-Bis{4-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-4-oxobutyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl |
MolecularFormula : C21H28N3O16S2 |
Smiles : CC(C)(COC1(CCCC(ON(C(CC2S(O)(=O)=O)=O)C2=O)=O)CCCC(ON(C(CC2S(O)(=O)=O)=O)C2=O)=O)N1O |
InChI : InChI=1S/C21H28N3O16S2/c1-20(2)11-38-21(24(20)31,7-3-5-16(27)39-22-14(25)9-12(18(22)29)41(32,33)34)8-4-6-17(28)40-23-15(26)10-13(19(23)30)42(35,36)37/h12-13H,3-11H2,1-2H3,(H,32,33,34)(H,35,36,37) |
InChIK : UEOCILPYWSZCBW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 70146d8814e739c9 |
TotalMolweight : 642.59 |
Molweight : 642.59 |
MonoisotopicMass : 642.091102 |
CLogP : -5.6861 |
CLogS : -0.787 |
H Acceptors : 19 |
H Donors : 2 |
TotalSurfaceArea : 410.79 |
Relative PSA : 0.52423 |
PolarSurfaceArea : 285.56 |
Druglikeness : -11.825 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : N-acyloxy-amide |
Shape Index : 0.5 |
Molecula Flexibility : 0.58433 |
Molecular Complexity : 0.92307 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 21 |
Electronegative Atoms : 21 |
StereoCenters : 2 |
Rotatable Bond : 14 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 24 |
Symmetricatoms : 19 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
2 Click to Load Molecule - (2,2-Bis{4-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-4-oxobutyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl
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