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 |
|---|---|---|---|---|---|---|
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |