Chemical : (2,3-Difluoro-4-heptylphenyl)boronic acid
Casrn : 126334-37-0 |
MolName : (2,3-Difluoro-4-heptylphenyl)boronic acid |
MolecularFormula : C13H19O2BF2 |
Smiles : CCCCCCCc1ccc(B(O)O)c(F)c1F |
InChI : InChI=1S/C13H19BF2O2/c1-2-3-4-5-6-7-10-8-9-11(14(17)18)13(16)12(10)15/h8-9,17-18H,2-7H2,1H3 |
InChIK : WVEIGGAYFCCBSA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 44375f01a806860e |
TotalMolweight : 256.099 |
Molweight : 256.099 |
MonoisotopicMass : 256.144616 |
CLogP : 4.6161 |
CLogS : -1.376 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 208.08 |
Relative PSA : 0.12591 |
PolarSurfaceArea : 40.46 |
Druglikeness : -32.618 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.72222 |
Molecula Flexibility : 0.52118 |
Molecular Complexity : 0.70285 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |