Chemical : Dipotassium dihydrogen ((heptylimino)bis(methylene))bisphosphonate
Casrn : 94230-78-1 |
MolName : Dipotassium dihydrogen ((heptylimino)bis(methylene))bisphosphonate |
MolecularFormula : K.K.C9H21NO6P2 |
Smiles : CCCCCCCN(CP([O-])([O-])=O)CP(O)(O)=O.[K+].[K+] |
InChI : InChI=1S/C9H23NO6P2.2K/c1-2-3-4-5-6-7-10(8-17(11,12)13)9-18(14,15)16;;/h2-9H2,1H3,(H2,11,12,13)(H2,14,15,16);;/q;2*+1/p-2 |
InChIK : CRZDWZZMNQMLQR-UHFFFAOYSA-L |
CanonicalSyTyLFy : f539cd92dbef7ac0 |
TotalMolweight : 379.411 |
Molweight : 301.215 |
MonoisotopicMass : 301.084413 |
CLogP : -8.2967 |
CLogS : -0.883 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 221.44 |
Relative PSA : 0.41704 |
PolarSurfaceArea : 143.58 |
Druglikeness : -35.203 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.72491 |
Molecular Complexity : 0.58006 |
Fragments : 3 |
Non HAtoms : 18 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 10 |
Sp3Atoms : 16 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
2 Click to Load Molecule - Dipotassium dihydrogen ((heptylimino)bis(methylene))bisphosphonate
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