Chemical : (1-Methyl-2,3-dihydro-1H-indol-5-yl)boronic acid
Casrn : 472957-92-9 |
MolName : (1-Methyl-2,3-dihydro-1H-indol-5-yl)boronic acid |
MolecularFormula : C9H12NO2B |
Smiles : CN(CC1)c2c1cc(B(O)O)cc2 |
InChI : InChI=1S/C9H12BNO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6,12-13H,4-5H2,1H3 |
InChIK : OWCPTQCXBHNVRP-UHFFFAOYSA-N |
CanonicalSyTyLFy : bde07e4a1b0a45e |
TotalMolweight : 177.01 |
Molweight : 177.01 |
MonoisotopicMass : 177.096109 |
CLogP : 1.4168 |
CLogS : 0.72 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 137.14 |
Relative PSA : 0.21693 |
PolarSurfaceArea : 43.7 |
Druglikeness : -7.2166 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.61538 |
Molecula Flexibility : 0.23352 |
Molecular Complexity : 0.68976 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |