Chemical : Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-, monopotassium salt
Casrn : 314289-55-9 |
MolName : Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-, monopotassium salt |
MolecularFormula : K.C14H15N2O7S |
Smiles : CC(CC(Nc(cc1)cc(S([O-])(=O)=O)c1NC(CC(C)=O)=O)=O)=O.[K+] |
InChI : InChI=1S/C14H16N2O7S.K/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18;/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23);/q;+1/p-1 |
InChIK : MQLHZAZINFXAIX-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6e99ccd1aa4fdd17 |
TotalMolweight : 394.444 |
Molweight : 355.346 |
MonoisotopicMass : 355.059998 |
CLogP : -2.6983 |
CLogS : -1.29 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 255.33 |
Relative PSA : 0.46191 |
PolarSurfaceArea : 157.92 |
Druglikeness : -14.458 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.53952 |
Molecular Complexity : 0.8003 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
2 Click to Load Molecule - Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-, monopotassium salt
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|