Chemical : (2-Amino-1-hydroxy-1-phenylethyl)phosphonic acid
Casrn : 51314-26-2 |
MolName : (2-Amino-1-hydroxy-1-phenylethyl)phosphonic acid |
MolecularFormula : C8H12NO4P |
Smiles : NCC(c1ccccc1)(O)P(O)(O)=O |
InChI : InChI=1S/C8H12NO4P/c9-6-8(10,14(11,12)13)7-4-2-1-3-5-7/h1-5,10H,6,9H2,(H2,11,12,13)/t8-/m0/s1 |
InChIK : JPIQQNCQZXHNDU-QMMMGPOBSA-N |
CanonicalSyTyLFy : 1b5466664a64f41b |
TotalMolweight : 217.16 |
Molweight : 217.16 |
MonoisotopicMass : 217.050396 |
CLogP : -4.6601 |
CLogS : -1.077 |
H Acceptors : 5 |
H Donors : 4 |
TotalSurfaceArea : 148.77 |
Relative PSA : 0.48121 |
PolarSurfaceArea : 113.59 |
Druglikeness : -11.082 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.57373 |
Molecular Complexity : 0.64441 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |