Chemical : (1-Methylnaphthalen-2-yl)boronic acid
Casrn : 590401-47-1 |
MolName : (1-Methylnaphthalen-2-yl)boronic acid |
MolecularFormula : C11H11O2B |
Smiles : Cc1c(B(O)O)ccc2ccccc12 |
InChI : InChI=1S/C11H11BO2/c1-8-10-5-3-2-4-9(10)6-7-11(8)12(13)14/h2-7,13-14H,1H3 |
InChIK : WRMHOUYVGICNFF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3e6415aed9f46352 |
TotalMolweight : 186.017 |
Molweight : 186.017 |
MonoisotopicMass : 186.08521 |
CLogP : 2.9213 |
CLogS : -0.845 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 147.42 |
Relative PSA : 0.17772 |
PolarSurfaceArea : 40.46 |
Druglikeness : -13.39 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.57143 |
Molecula Flexibility : 0.21292 |
Molecular Complexity : 0.68153 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |