Chemical : (2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)boronic acid
Casrn : 70523-23-8 |
MolName : (2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)boronic acid |
MolecularFormula : C4H5N2O4B |
Smiles : OB(C(NC(N1)=O)=CC1=O)O |
InChI : InChI=1S/C4H5BN2O4/c8-3-1-2(5(10)11)6-4(9)7-3/h1,10-11H,(H2,6,7,8,9) |
InChIK : AHPVQUJXXSFJHB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3e2ea9b644fac80b |
TotalMolweight : 155.905 |
Molweight : 155.905 |
MonoisotopicMass : 156.034238 |
CLogP : -0.6401 |
CLogS : 1.452 |
H Acceptors : 6 |
H Donors : 4 |
TotalSurfaceArea : 110.43 |
Relative PSA : 0.68097 |
PolarSurfaceArea : 98.66 |
Druglikeness : -10.572 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; unwanted ato |
Shape Index : 0.54545 |
Molecula Flexibility : 0.33683 |
Molecular Complexity : 0.7167 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |