Chemical : Magnesium valproate
Casrn : 62959-43-7 |
MolName : Magnesium valproate |
MolecularFormula : Mg.C8H15O2.C8H15O2 |
Smiles : CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O.[Mg+2] |
InChI : InChI=1S/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2 |
InChIK : LKLLHOIUJVEAGU-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8d2b408eca4235d2 |
TotalMolweight : 310.715 |
Molweight : 143.205 |
MonoisotopicMass : 143.107205 |
CLogP : 0.1152 |
CLogS : -1.969 |
H Acceptors : 2 |
TotalSurfaceArea : 130.84 |
Relative PSA : 0.2088 |
PolarSurfaceArea : 40.13 |
Druglikeness : -0.70113 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.76786 |
Molecular Complexity : 0.54931 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |