Chemical : (2R,3R)-3-Amino-3-(2-fluorophenyl)-2-hydroxypropanoic acid
Casrn : 1217770-09-6 |
MolName : (2R,3R)-3-Amino-3-(2-fluorophenyl)-2-hydroxypropanoic acid |
MolecularFormula : C9H10NO3F |
Smiles : N[C@@H]([C@H](C(O)=O)O)c(cccc1)c1F |
InChI : InChI=1S/C9H10FNO3/c10-6-4-2-1-3-5(6)7(11)8(12)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)/t7-,8-/m1/s1 |
InChIK : UVPUCKXUPWNMOE-HTQZYQBOSA-N |
CanonicalSyTyLFy : 3cc1fbdc3d5d736b |
TotalMolweight : 199.18 |
Molweight : 199.18 |
MonoisotopicMass : 199.064472 |
CLogP : -2.5185 |
CLogS : -1.307 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 143.58 |
Relative PSA : 0.37965 |
PolarSurfaceArea : 83.55 |
Druglikeness : -0.042494 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.54729 |
Molecular Complexity : 0.67785 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |