Chemical : (2R)-2-(Aminooxy)-3-phenylpropanoic acid--hydrogen bromide (1/1)
Casrn : 73086-98-3 |
MolName : (2R)-2-(Aminooxy)-3-phenylpropanoic acid--hydrogen bromide (1/1) |
MolecularFormula : HBr.C9H11NO3 |
Smiles : NO[C@H](Cc1ccccc1)C(O)=O.Br |
InChI : InChI=1S/C9H11NO3.BrH/c10-13-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H/t8-;/m1./s1 |
InChIK : YENJJZAVLSPBIZ-DDWIOCJRSA-N |
CanonicalSyTyLFy : 6afac0fd5bc562f |
TotalMolweight : 262.102 |
Molweight : 181.19 |
MonoisotopicMass : 181.073894 |
CLogP : 0.13 |
CLogS : -1.868 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 142.14 |
Relative PSA : 0.36169 |
PolarSurfaceArea : 72.55 |
Druglikeness : -1.9789 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.61745 |
Molecular Complexity : 0.54931 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
2 Click to Load Molecule - (2R)-2-(Aminooxy)-3-phenylpropanoic acid--hydrogen bromide (1/1)
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