Chemical : Dipotassium 4-(benzoylamino)-5-hydroxynaphthalene-2,7-disulphonate
Casrn : 85030-19-9 |
MolName : Dipotassium 4-(benzoylamino)-5-hydroxynaphthalene-2,7-disulphonate |
MolecularFormula : K.K.C17H11NO8S2 |
Smiles : [O-]S(c1cc(NC(c2ccccc2)=O)c2c(O)cc(S([O-])(=O)=O)cc2c1)(=O)=O.[K+].[K+] |
InChI : InChI=1S/C17H13NO8S2.2K/c19-15-9-13(28(24,25)26)7-11-6-12(27(21,22)23)8-14(16(11)15)18-17(20)10-4-2-1-3-5-10;;/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2 |
InChIK : ZATXXPSITRJFHO-UHFFFAOYSA-L |
CanonicalSyTyLFy : c6ce9294b42a992e |
TotalMolweight : 499.601 |
Molweight : 421.405 |
MonoisotopicMass : 420.992609 |
CLogP : -3.298 |
CLogS : -1.65 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 275.4 |
Relative PSA : 0.44779 |
PolarSurfaceArea : 180.49 |
Druglikeness : -5.187 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.46429 |
Molecula Flexibility : 0.37653 |
Molecular Complexity : 0.88315 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - Dipotassium 4-(benzoylamino)-5-hydroxynaphthalene-2,7-disulphonate
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