Chemical : [1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl]boronic acid
Casrn : 1000068-24-5 |
MolName : [1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl]boronic acid |
MolecularFormula : C13H15NO4BCl |
Smiles : CC(C)(C)OC(n(c(B(O)O)cc1ccc2)c1c2Cl)=O |
InChI : InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3 |
InChIK : NXWDAFDCKRNQKL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3b1b1b417b116f1 |
TotalMolweight : 295.529 |
Molweight : 295.529 |
MonoisotopicMass : 295.078266 |
CLogP : 4.1641 |
CLogS : -0.492 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 214.72 |
Relative PSA : 0.26132 |
PolarSurfaceArea : 71.69 |
Druglikeness : -44.638 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.45 |
Molecula Flexibility : 0.40815 |
Molecular Complexity : 0.86187 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |