Chemical : (2,5-Dichlorothiophen-3-yl)boronic acid
Casrn : 177735-28-3 |
MolName : (2,5-Dichlorothiophen-3-yl)boronic acid |
MolecularFormula : C4H3O2BCl2S |
Smiles : OB(c(cc(s1)Cl)c1Cl)O |
InChI : InChI=1S/C4H3BCl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1,8-9H |
InChIK : UAAPRNJFCCPYBD-UHFFFAOYSA-N |
CanonicalSyTyLFy : d2eb023af713a879 |
TotalMolweight : 196.849 |
Molweight : 196.849 |
MonoisotopicMass : 195.932384 |
CLogP : 2.7888 |
CLogS : -0.301 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 127.34 |
Relative PSA : 0.36564 |
PolarSurfaceArea : 68.7 |
Druglikeness : -11.565 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.6 |
Molecula Flexibility : 0.34415 |
Molecular Complexity : 0.70527 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |