Chemical : (1-(Dimethylamino)ethylidene)bisphosphonic acid
Casrn : 32545-59-8 |
MolName : (1-(Dimethylamino)ethylidene)bisphosphonic acid |
MolecularFormula : C4H13NO6P2 |
Smiles : CC(N(C)C)(P(O)(O)=O)P(O)(O)=O |
InChI : InChI=1S/C4H13NO6P2/c1-4(5(2)3,12(6,7)8)13(9,10)11/h1-3H3,(H2,6,7,8)(H2,9,10,11) |
InChIK : SCOXZKRXKMRCCY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 20a4f24557b495a6 |
TotalMolweight : 233.096 |
Molweight : 233.096 |
MonoisotopicMass : 233.021813 |
CLogP : -7.9704 |
CLogS : 1.938 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 143.93 |
Relative PSA : 0.62523 |
PolarSurfaceArea : 137.92 |
Druglikeness : -11.893 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38462 |
Molecula Flexibility : 0.82437 |
Molecular Complexity : 0.72397 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Sp3Atoms : 11 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |