Chemical : Manganese, [3-(hydroxy-.kappa.O)-4-[(4-methyl-3-sulfophenyl)azo]-2-naphthalenecarboxylato(2-)-.kappa.O]-
Casrn : 6358-40-3 |
MolName : Manganese, [3-(hydroxy-.kappa.O)-4-[(4-methyl-3-sulfophenyl)azo]-2-naphthalenecarboxylato(2-)-.kappa.O]- |
MolecularFormula : Mn.C18H12N2O6S |
Smiles : Cc(ccc(/N=N/c(c1ccccc1cc1C([O-])=O)c1O)c1)c1S([O-])(=O)=O.[Mn+2] |
InChI : InChI=1S/C18H14N2O6S.Mn/c1-10-6-7-12(9-15(10)27(24,25)26)19-20-16-13-5-3-2-4-11(13)8-14(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2 |
InChIK : XHTAHYRYQRLGJE-UHFFFAOYSA-L |
CanonicalSyTyLFy : ed9d3db19b78b55f |
TotalMolweight : 439.305 |
Molweight : 384.367 |
MonoisotopicMass : 384.041608 |
CLogP : -1.0134 |
CLogS : -4.381 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 270.64 |
Relative PSA : 0.39277 |
PolarSurfaceArea : 150.66 |
Druglikeness : -14.246 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.44444 |
Molecula Flexibility : 0.44452 |
Molecular Complexity : 0.85664 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
2 Click to Load Molecule - Manganese, [3-(hydroxy-.kappa.O)-4-[(4-methyl-3-sulfophenyl)azo]-2-naphthalenecarboxylato(2-)-.kappa.O]-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|