Chemical : 1-Naphthalenesulfonic acid, 2-[2-[1-(2-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1)
Casrn : 67875-12-1 |
MolName : 1-Naphthalenesulfonic acid, 2-[2-[1-(2-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, potassium salt (1:1) |
MolecularFormula : K.C20H14N4O4ClS |
Smiles : CC(C(C1=O)N=Nc(ccc2ccccc22)c2S([O-])(=O)=O)=NN1c(cccc1)c1Cl.[K+] |
InChI : InChI=1S/C20H15ClN4O4S.K/c1-12-18(20(26)25(24-12)17-9-5-4-8-15(17)21)23-22-16-11-10-13-6-2-3-7-14(13)19(16)30(27,28)29;/h2-11,18H,1H3,(H,27,28,29);/q;+1/p-1/t18-;/m1./s1 |
InChIK : LUHDBCVHMXGHJV-GMUIIQOCSA-M |
CanonicalSyTyLFy : f28c1556004d72b4 |
TotalMolweight : 480.972 |
Molweight : 441.874 |
MonoisotopicMass : 441.042428 |
CLogP : 1.4504 |
CLogS : -4.712 |
H Acceptors : 8 |
TotalSurfaceArea : 304.45 |
Relative PSA : 0.30869 |
PolarSurfaceArea : 122.97 |
Druglikeness : -7.1505 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : azo |
Shape Index : 0.5 |
Molecula Flexibility : 0.37354 |
Molecular Complexity : 0.8945 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
2 Click to Load Molecule - 1-Naphthalenesulfonic acid, 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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