Chemical : Potassium 1-amino-4-(4-(((2,3-dichloroquinoxalin-6-yl)sulphonyl)sulphamoyl)-2,6-(dimethylphenyl))amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
Casrn : 97375-11-6 |
MolName : Potassium 1-amino-4-(4-(((2,3-dichloroquinoxalin-6-yl)sulphonyl)sulphamoyl)-2,6-(dimethylphenyl))amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate |
MolecularFormula : K.C30H20N5O9Cl2S3 |
Smiles : Cc1cc(S(NS(c(cc2nc3Cl)ccc2nc3Cl)(=O)=O)(=O)=O)cc(C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[K+] |
InChI : InChI=1S/C30H21Cl2N5O9S3.K/c1-13-9-16(48(42,43)37-47(40,41)15-7-8-19-20(11-15)36-30(32)29(31)35-19)10-14(2)26(13)34-21-12-22(49(44,45)46)25(33)24-23(21)27(38)17-5-3-4-6-18(17)28(24)39;/h3-12,34,37H,33H2,1-2H3,(H,44,45,46);/q;+1/p-1 |
InChIK : ARQSCBOOLRQPFX-UHFFFAOYSA-M |
CanonicalSyTyLFy : d0d181c8326bec9b |
TotalMolweight : 800.717 |
Molweight : 761.619 |
MonoisotopicMass : 759.980019 |
CLogP : 1.7244 |
CLogS : -5.053 |
H Acceptors : 14 |
H Donors : 3 |
TotalSurfaceArea : 486.73 |
Relative PSA : 0.38261 |
PolarSurfaceArea : 260.62 |
Druglikeness : -11.979 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.44898 |
Molecula Flexibility : 0.42691 |
Molecular Complexity : 1.027 |
Fragments : 2 |
Non HAtoms : 49 |
NonCHAtoms : 19 |
Electronegative Atoms : 19 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 28 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
2 Click to Load Molecule - Potassium 1-amino-4-(4-(((2,3-dichloroquinoxalin-6-yl)sulphonyl)sulphamoyl)-2,6-(dimethylphenyl))amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
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