Chemical : Tetrapotassium ((heptylimino)bis(methylene))bisphosphonate
Casrn : 94277-95-9 |
MolName : Tetrapotassium ((heptylimino)bis(methylene))bisphosphonate |
MolecularFormula : K.K.K.K.C9H19NO6P2 |
Smiles : CCCCCCCN(CP([O-])([O-])=O)CP([O-])([O-])=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C9H23NO6P2.4K/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;4*+1/p-4 |
InChIK : HBXALUHSXSGYDT-UHFFFAOYSA-J |
CanonicalSyTyLFy : f539cd92dbef7ac0 |
TotalMolweight : 455.591 |
Molweight : 299.199 |
MonoisotopicMass : 299.068763 |
CLogP : -10.792 |
CLogS : -0.883 |
H Acceptors : 7 |
TotalSurfaceArea : 223.8 |
Relative PSA : 0.42319 |
PolarSurfaceArea : 149.24 |
Druglikeness : -25.099 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.72491 |
Molecular Complexity : 0.57758 |
Fragments : 5 |
Non HAtoms : 18 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 10 |
Sp3Atoms : 16 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |