Chemical : (2,4,6-Tripropoxyphenyl)boronic acid
Casrn : 917981-29-4 |
MolName : (2,4,6-Tripropoxyphenyl)boronic acid |
MolecularFormula : C15H25O5B |
Smiles : CCCOc1cc(OCCC)c(B(O)O)c(OCCC)c1 |
InChI : InChI=1S/C15H25BO5/c1-4-7-19-12-10-13(20-8-5-2)15(16(17)18)14(11-12)21-9-6-3/h10-11,17-18H,4-9H2,1-3H3 |
InChIK : MJAMSTLAPKLLGW-UHFFFAOYSA-N |
CanonicalSyTyLFy : e0e394afdd711648 |
TotalMolweight : 296.17 |
Molweight : 296.17 |
MonoisotopicMass : 296.179505 |
CLogP : 3.7551 |
CLogS : -0.659 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 249.9 |
Relative PSA : 0.22489 |
PolarSurfaceArea : 68.15 |
Druglikeness : -13.584 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.52381 |
Molecula Flexibility : 0.45482 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |