Chemical : (2,3,5,6-Tetramethylphenyl)boronic acid
Casrn : 197223-36-2 |
MolName : (2,3,5,6-Tetramethylphenyl)boronic acid |
MolecularFormula : C10H15O2B |
Smiles : Cc1c(C)c(B(O)O)c(C)c(C)c1 |
InChI : InChI=1S/C10H15BO2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5,12-13H,1-4H3 |
InChIK : BCMVUEOVWMZJBS-UHFFFAOYSA-N |
CanonicalSyTyLFy : c46257ff69f7af0 |
TotalMolweight : 178.038 |
Molweight : 178.038 |
MonoisotopicMass : 178.11651 |
CLogP : 2.7586 |
CLogS : -0.271 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 149.6 |
Relative PSA : 0.17513 |
PolarSurfaceArea : 40.46 |
Druglikeness : -13.39 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.46154 |
Molecula Flexibility : 0.36659 |
Molecular Complexity : 0.71958 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |