Chemical : (2,2-Bis{3-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-3-oxopropyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl
Casrn : 102260-45-7 |
MolName : (2,2-Bis{3-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-3-oxopropyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl |
MolecularFormula : C19H24N3O16S2 |
Smiles : CC(C)(COC1(CCC(ON(C(CC2S(O)(=O)=O)=O)C2=O)=O)CCC(ON(C(CC2S(O)(=O)=O)=O)C2=O)=O)N1O |
InChI : InChI=1S/C19H24N3O16S2/c1-18(2)9-36-19(22(18)29,5-3-14(25)37-20-12(23)7-10(16(20)27)39(30,31)32)6-4-15(26)38-21-13(24)8-11(17(21)28)40(33,34)35/h10-11H,3-9H2,1-2H3,(H,30,31,32)(H,33,34,35) |
InChIK : QEYBJYBHNBISJA-UHFFFAOYSA-N |
CanonicalSyTyLFy : ddd3bbbc5f187a5f |
TotalMolweight : 614.537 |
Molweight : 614.537 |
MonoisotopicMass : 614.059802 |
CLogP : -6.5949 |
CLogS : -0.247 |
H Acceptors : 19 |
H Donors : 2 |
TotalSurfaceArea : 383.27 |
Relative PSA : 0.56188 |
PolarSurfaceArea : 285.56 |
Druglikeness : -6.6555 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : N-acyloxy-amide |
Shape Index : 0.475 |
Molecula Flexibility : 0.5966 |
Molecular Complexity : 0.92833 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 21 |
Electronegative Atoms : 21 |
StereoCenters : 2 |
Rotatable Bond : 12 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 22 |
Symmetricatoms : 18 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
2 Click to Load Molecule - (2,2-Bis{3-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-3-oxopropyl}-4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl
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