Chemical : Dipotassium 6-amino-1,3-dioxo-1H,3H-naphtho[1,8-cd]pyran-5,8-disulfonate
Casrn : 79539-35-8 |
MolName : Dipotassium 6-amino-1,3-dioxo-1H,3H-naphtho[1,8-cd]pyran-5,8-disulfonate |
MolecularFormula : K.K.C12H5NO9S2 |
Smiles : Nc(c1cc(S([O-])(=O)=O)cc(C(OC2=O)=O)c1c2c1)c1S([O-])(=O)=O.[K+].[K+] |
InChI : InChI=1S/C12H7NO9S2.2K/c13-10-5-1-4(23(16,17)18)2-6-9(5)7(12(15)22-11(6)14)3-8(10)24(19,20)21;;/h1-3H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2 |
InChIK : MIOVHACHHDENNE-UHFFFAOYSA-L |
CanonicalSyTyLFy : 486e095b7263aed7 |
TotalMolweight : 449.498 |
Molweight : 371.302 |
MonoisotopicMass : 370.940574 |
CLogP : -5.5525 |
CLogS : -1.017 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 220.6 |
Relative PSA : 0.62135 |
PolarSurfaceArea : 200.55 |
Druglikeness : -21.078 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : anhydride |
Shape Index : 0.375 |
Molecula Flexibility : 0.26918 |
Molecular Complexity : 0.95351 |
Fragments : 3 |
Non HAtoms : 24 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
2 Click to Load Molecule - Dipotassium 6-amino-1,3-dioxo-1H,3H-naphtho[1,8-cd]pyran-5,8-disulfonate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|