Chemical : 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(2-chloro-1-oxo-2-propen-1-yl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxo-, potassium salt (1:1)
Casrn : 71873-50-2 |
MolName : 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(2-chloro-1-oxo-2-propen-1-yl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxo-, potassium salt (1:1) |
MolecularFormula : K.C27H23N3O6ClS |
Smiles : Cc(c(CNC(C(Cl)=C)=O)c1C)cc(C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[K+] |
InChI : InChI=1S/C27H24ClN3O6S.K/c1-12-9-13(2)24(14(3)18(12)11-30-27(34)15(4)28)31-19-10-20(38(35,36)37)23(29)22-21(19)25(32)16-7-5-6-8-17(16)26(22)33;/h5-10,31H,4,11,29H2,1-3H3,(H,30,34)(H,35,36,37);/q;+1/p-1 |
InChIK : SLQOGIMLZHEANK-UHFFFAOYSA-M |
CanonicalSyTyLFy : ad1172b548940458 |
TotalMolweight : 592.112 |
Molweight : 553.014 |
MonoisotopicMass : 552.099609 |
CLogP : 1.5849 |
CLogS : -7.08 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 388.79 |
Relative PSA : 0.30909 |
PolarSurfaceArea : 166.87 |
Druglikeness : -12.409 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : 2-halo-enone |
Shape Index : 0.42105 |
Molecula Flexibility : 0.42311 |
Molecular Complexity : 1.0016 |
Fragments : 2 |
Non HAtoms : 38 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
2 Click to Load Molecule - 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[(2-chloro-1-oxo-2-propen-1-yl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxo-, potassium salt (1:1)
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