Chemical : Ethanesulfonic acid, 2-[ethyl[4-[2-(6-methyl-2-benzothiazolyl)diazenyl]phenyl]amino]-, potassium salt (1:1)
Casrn : 71673-06-8 |
MolName : Ethanesulfonic acid, 2-[ethyl[4-[2-(6-methyl-2-benzothiazolyl)diazenyl]phenyl]amino]-, potassium salt (1:1) |
MolecularFormula : K.C18H19N4O3S2 |
Smiles : CCN(CCS([O-])(=O)=O)c(cc1)ccc1N=Nc1nc(ccc(C)c2)c2s1.[K+] |
InChI : InChI=1S/C18H20N4O3S2.K/c1-3-22(10-11-27(23,24)25)15-7-5-14(6-8-15)20-21-18-19-16-9-4-13(2)12-17(16)26-18;/h4-9,12H,3,10-11H2,1-2H3,(H,23,24,25);/q;+1/p-1 |
InChIK : PQYBQINFYXFKQO-UHFFFAOYSA-M |
CanonicalSyTyLFy : 638afeb86ff6e164 |
TotalMolweight : 442.604 |
Molweight : 403.506 |
MonoisotopicMass : 403.089856 |
CLogP : 2.1692 |
CLogS : -5.279 |
H Acceptors : 7 |
TotalSurfaceArea : 297.55 |
Relative PSA : 0.33863 |
PolarSurfaceArea : 134.67 |
Druglikeness : -26.18 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : azo |
Shape Index : 0.62963 |
Molecula Flexibility : 0.45679 |
Molecular Complexity : 0.76455 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
2 Click to Load Molecule - Ethanesulfonic acid, 2-[ethyl[4-[2-(6-methyl-2-benzothiazolyl)diazenyl]phenyl]amino]-, potassium salt (1:1)
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