Chemical : (2,3-Dihydro-2-oxo-1H-imidazole-4,5-diyl)bis(benzenesulphonic) acid, sodium salt
Casrn : 93981-88-5 |
MolName : (2,3-Dihydro-2-oxo-1H-imidazole-4,5-diyl)bis(benzenesulphonic) acid, sodium salt |
MolecularFormula : C15H12N2O7S2.Na |
Smiles : OS(c(cccc1)c1C(N1)=C(c(cccc2)c2S(O)(=O)=O)NC1=O)(=O)=O.[Na+] |
InChI : InChI=1S/C15H12N2O7S2.Na/c18-15-16-13(9-5-1-3-7-11(9)25(19,20)21)14(17-15)10-6-2-4-8-12(10)26(22,23)24;/h1-8H,(H2,16,17,18)(H,19,20,21)(H,22,23,24);/q;+1 |
InChIK : LINMKZIUOFULPG-UHFFFAOYSA-N |
CanonicalSyTyLFy : b5543f9dc28b6da8 |
TotalMolweight : 419.389 |
Molweight : 396.399 |
MonoisotopicMass : 396.008593 |
CLogP : -1.3403 |
CLogS : -0.836 |
H Acceptors : 9 |
H Donors : 4 |
TotalSurfaceArea : 252.97 |
Relative PSA : 0.47168 |
PolarSurfaceArea : 166.63 |
Druglikeness : 0.32072 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38462 |
Molecula Flexibility : 0.4523 |
Molecular Complexity : 0.91217 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 13 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (2,3-Dihydro-2-oxo-1H-imidazole-4,5-diyl)bis(benzenesulphonic) acid, sodium salt
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