Chemical : Tripotassium hydrogen ((dodecylimino)bis(methylene))bisphosphonate
Casrn : 94230-68-9 |
MolName : Tripotassium hydrogen ((dodecylimino)bis(methylene))bisphosphonate |
MolecularFormula : K.K.K.C14H30NO6P2 |
Smiles : CCCCCCCCCCCCN(CP([O-])([O-])=O)CP([O-])(O)=O.[K+].[K+].[K+] |
InChI : InChI=1S/C14H33NO6P2.3K/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21;;;/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21);;;/q;3*+1/p-3 |
InChIK : AAZKHZZNNTUSSY-UHFFFAOYSA-K |
CanonicalSyTyLFy : 798df0ecb6efa2e7 |
TotalMolweight : 487.635 |
Molweight : 370.341 |
MonoisotopicMass : 370.154838 |
CLogP : -7.2723 |
CLogS : -2.233 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 291.42 |
Relative PSA : 0.32095 |
PolarSurfaceArea : 146.41 |
Druglikeness : -31.733 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69565 |
Molecula Flexibility : 0.6519 |
Molecular Complexity : 0.60279 |
Fragments : 4 |
Non HAtoms : 23 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 15 |
Sp3Atoms : 21 |
Symmetricatoms : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - Tripotassium hydrogen ((dodecylimino)bis(methylene))bisphosphonate
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