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 |
---|---|---|---|---|---|---|
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |