Chemical : 7232-87-3
Casrn : 7232-87-3 |
MolName : 7232-87-3 |
MolecularFormula : Mn.Mn.Mn.C6H4N2O2Cl3.C6H8N2O2Cl3.H2O.H2O.H2N |
Smiles : NC(C(C(C(O)=O)[N-]C1Cl)Cl)C1Cl.NC(C(Cl)=C([N-]C1C(O)=O)Cl)=C1Cl.[NH2-].O.O.[Mn].[Mn].[Mn+2] |
InChI : InChI=1S/C6H8Cl3N2O2.C6H4Cl3N2O2.3Mn.H2N.2H2O/c2*7-1-3(10)2(8)5(9)11-4(1)6(12)13;;;;;;/h1-5H,10H2,(H,12,13);4H,10H2,(H,12,13);;;;3*1H2/q2*-1;;;+2;-1;; |
InChIK : HGTZDPDMQLWYOX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5fa3002a1ec3dbb3 |
TotalMolweight : 705.836 |
Molweight : 242.469 |
MonoisotopicMass : 240.933834 |
CLogP : -1.8468 |
CLogS : -3.12 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 137.22 |
Relative PSA : 0.30178 |
PolarSurfaceArea : 63.32 |
Druglikeness : -0.036609 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : allyl/benzyl chloride; 1,2-dihal |
Shape Index : 0.53846 |
Molecula Flexibility : 0.39803 |
Molecular Complexity : 0.7937 |
Fragments : 8 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 4 |
BasicNitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |