Chemical : Dipotassium 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((1-oxopropyl)amino)-4-sulphonatophenyl)amino)anthracene-2-sulphonate
Casrn : 84852-26-6 |
MolName : Dipotassium 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((1-oxopropyl)amino)-4-sulphonatophenyl)amino)anthracene-2-sulphonate |
MolecularFormula : K.K.C23H17N3O9S2 |
Smiles : CCC(Nc(cc(cc1)Nc(c(C(c2c3cccc2)=O)c2C3=O)cc(S([O-])(=O)=O)c2N)c1S([O-])(=O)=O)=O.[K+].[K+] |
InChI : InChI=1S/C23H19N3O9S2.2K/c1-2-18(27)26-14-9-11(7-8-16(14)36(30,31)32)25-15-10-17(37(33,34)35)21(24)20-19(15)22(28)12-5-3-4-6-13(12)23(20)29;;/h3-10,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2 |
InChIK : KYZKUVKWCDIFNB-UHFFFAOYSA-L |
CanonicalSyTyLFy : 2489afec0b50b36e |
TotalMolweight : 621.728 |
Molweight : 543.532 |
MonoisotopicMass : 543.040622 |
CLogP : -2.9092 |
CLogS : -4.208 |
H Acceptors : 12 |
H Donors : 3 |
TotalSurfaceArea : 362.21 |
Relative PSA : 0.4501 |
PolarSurfaceArea : 232.45 |
Druglikeness : -7.1836 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.40541 |
Molecula Flexibility : 0.39369 |
Molecular Complexity : 0.99501 |
Fragments : 3 |
Non HAtoms : 37 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
2 Click to Load Molecule - Dipotassium 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((1-oxopropyl)amino)-4-sulphonatophenyl)amino)anthracene-2-sulphonate
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