Chemical : 2H-Naphtho(1,2-d)triazole-6,8-disulfonic acid, 2-(4'-amino-3'-sulfo-1,1'-biphenyl-4-yl)-, tripotassium salt
Casrn : 74039-02-4 |
MolName : 2H-Naphtho(1,2-d)triazole-6,8-disulfonic acid, 2-(4'-amino-3'-sulfo-1,1'-biphenyl-4-yl)-, tripotassium salt |
MolecularFormula : K.K.K.C22H13N4O9S3 |
Smiles : Nc(ccc(-c(cc1)ccc1-n(nc1cc2)nc1c1c2c(S([O-])(=O)=O)cc(S([O-])(=O)=O)c1)c1)c1S([O-])(=O)=O.[K+].[K+].[K+] |
InChI : InChI=1S/C22H16N4O9S3.3K/c23-18-7-3-13(9-21(18)38(33,34)35)12-1-4-14(5-2-12)26-24-19-8-6-16-17(22(19)25-26)10-15(36(27,28)29)11-20(16)37(30,31)32;;;/h1-11H,23H2,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3 |
InChIK : ATBGUFDAYYBFEQ-UHFFFAOYSA-K |
CanonicalSyTyLFy : cfd6ad1e18dc8662 |
TotalMolweight : 690.856 |
Molweight : 573.562 |
MonoisotopicMass : 572.984466 |
CLogP : -5.9185 |
CLogS : -2.123 |
H Acceptors : 13 |
H Donors : 1 |
TotalSurfaceArea : 365.55 |
Relative PSA : 0.47233 |
PolarSurfaceArea : 253.47 |
Druglikeness : -10.772 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.44737 |
Molecula Flexibility : 0.35486 |
Molecular Complexity : 0.94648 |
Fragments : 4 |
Non HAtoms : 38 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 25 |
Sp3Atoms : 6 |
Symmetricatoms : 5 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 3 |
AcidicOxygens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
2 Click to Load Molecule - 2H-Naphtho(1,2-d)triazole-6,8-disulfonic acid, 2-(4'-amino-3'-sulfo-1,1'-biphenyl-4-yl)-, tripotassium salt
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