Chemical : Manganese(2+) 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxidanidylbutylidene)amino]propanoate--4-aminobutanoic acid (1/1/1)
Casrn : 85625-90-7 |
MolName : Manganese(2+) 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxidanidylbutylidene)amino]propanoate--4-aminobutanoic acid (1/1/1) |
MolecularFormula : Mn.C4H9NO2.C9H15NO5 |
Smiles : CC(C)(CO)C(/C(/[O-])=N/CCC([O-])=O)O.NCCCC(O)=O.[Mn+2] |
InChI : InChI=1S/C9H17NO5.C4H9NO2.Mn/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;5-3-1-2-4(6)7;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-3,5H2,(H,6,7);/q;;+2/p-2/t7-;;/m1../s1 |
InChIK : QCAHLSBYBQMXBE-XCUBXKJBSA-L |
CanonicalSyTyLFy : 3d9a14e322b4cc68 |
TotalMolweight : 375.279 |
Molweight : 217.22 |
MonoisotopicMass : 217.095024 |
CLogP : -4.9959 |
CLogS : -0.531 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 170.69 |
Relative PSA : 0.46464 |
PolarSurfaceArea : 116.01 |
Druglikeness : -4.6322 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.72709 |
Molecular Complexity : 0.50791 |
Fragments : 3 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - Manganese(2+) 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxidanidylbutylidene)amino]propanoate--4-aminobutanoic acid (1/1/1)
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