Chemical : Benzenesulfonic acid, 4-(benzoylamino)-2-[2-[1-(2-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1)
Casrn : 68444-07-5 |
MolName : Benzenesulfonic acid, 4-(benzoylamino)-2-[2-[1-(2-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1) |
MolecularFormula : K.C23H17N5O5ClS |
Smiles : CC(C(C1=O)N=Nc(cc(cc2)NC(c3ccccc3)=O)c2S([O-])(=O)=O)=NN1c(cccc1)c1Cl.[K+] |
InChI : InChI=1S/C23H18ClN5O5S.K/c1-14-21(23(31)29(28-14)19-10-6-5-9-17(19)24)27-26-18-13-16(11-12-20(18)35(32,33)34)25-22(30)15-7-3-2-4-8-15;/h2-13,21H,1H3,(H,25,30)(H,32,33,34);/q;+1/p-1/t21-;/m1./s1 |
InChIK : LZPLVWJHHGMNIB-ZMBIFBSDSA-M |
CanonicalSyTyLFy : 90b3fd7e3aa48fb5 |
TotalMolweight : 550.035 |
Molweight : 510.937 |
MonoisotopicMass : 510.063892 |
CLogP : 1.4035 |
CLogS : -4.618 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 358.82 |
Relative PSA : 0.33019 |
PolarSurfaceArea : 152.07 |
Druglikeness : -5.3007 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : azo |
Shape Index : 0.51429 |
Molecula Flexibility : 0.41061 |
Molecular Complexity : 0.89613 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
2 Click to Load Molecule - Benzenesulfonic acid, 4-(benzoylamino)-2-[2-[1-(2-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1)
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