Chemical : Dipotassium 2-[1-(2-methoxy-4-nitrophenyl)-3-(propan-2-yl)triazan-2-yl]-5-sulfonatobenzoate
Casrn : 83270-29-5 |
MolName : Dipotassium 2-[1-(2-methoxy-4-nitrophenyl)-3-(propan-2-yl)triazan-2-yl]-5-sulfonatobenzoate |
MolecularFormula : K.K.C17H18N4O8S |
Smiles : CC(C)NN(c(ccc(S([O-])(=O)=O)c1)c1C([O-])=O)Nc(ccc([N+]([O-])=O)c1)c1OC.[K+].[K+] |
InChI : InChI=1S/C17H20N4O8S.2K/c1-10(2)18-20(19-14-6-4-11(21(24)25)8-16(14)29-3)15-7-5-12(30(26,27)28)9-13(15)17(22)23;;/h4-10,18-19H,1-3H3,(H,22,23)(H,26,27,28);;/q;2*+1/p-2 |
InChIK : SUGVDROUNOTIOG-UHFFFAOYSA-L |
CanonicalSyTyLFy : dd4f40165d256a37 |
TotalMolweight : 516.612 |
Molweight : 438.416 |
MonoisotopicMass : 438.084536 |
CLogP : -3.1194 |
CLogS : -2.815 |
H Acceptors : 12 |
H Donors : 2 |
TotalSurfaceArea : 310.58 |
Relative PSA : 0.44134 |
PolarSurfaceArea : 188.06 |
Druglikeness : -15.469 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.46667 |
Molecula Flexibility : 0.50203 |
Molecular Complexity : 0.84746 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
AcidicOxygens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
2 Click to Load Molecule - Dipotassium 2-[1-(2-methoxy-4-nitrophenyl)-3-(propan-2-yl)triazan-2-yl]-5-sulfonatobenzoate
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