Chemical : (2-Amino-4-{[(propan-2-yl)oxy]carbonyl}phenyl)boronic acid--hydrogen chloride (1/1)
Casrn : 1150114-64-9 |
MolName : (2-Amino-4-{[(propan-2-yl)oxy]carbonyl}phenyl)boronic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C10H14NO4B |
Smiles : CC(C)OC(c1cc(N)c(B(O)O)cc1)=O.Cl |
InChI : InChI=1S/C10H14BNO4.ClH/c1-6(2)16-10(13)7-3-4-8(11(14)15)9(12)5-7;/h3-6,14-15H,12H2,1-2H3;1H |
InChIK : VMZVJIYHNDCEDU-UHFFFAOYSA-N |
CanonicalSyTyLFy : e56ccea8cb98c8a1 |
TotalMolweight : 259.496 |
Molweight : 223.035 |
MonoisotopicMass : 223.101589 |
CLogP : 1.3843 |
CLogS : 0.21 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 173.85 |
Relative PSA : 0.37107 |
PolarSurfaceArea : 92.78 |
Druglikeness : -14.843 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.625 |
Molecula Flexibility : 0.42274 |
Molecular Complexity : 0.63466 |
Fragments : 2 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
2 Click to Load Molecule - (2-Amino-4-{[(propan-2-yl)oxy]carbonyl}phenyl)boronic acid--hydrogen chloride (1/1)
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