Chemical : (2R)-4-Amino-2-hydroxybutanoic acid--hydrogen chloride (1/1)
Casrn : 117173-81-6 |
MolName : (2R)-4-Amino-2-hydroxybutanoic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C4H9NO3 |
Smiles : NCC[C@H](C(O)=O)O.Cl |
InChI : InChI=1S/C4H9NO3.ClH/c5-2-1-3(6)4(7)8;/h3,6H,1-2,5H2,(H,7,8);1H/t3-;/m1./s1 |
InChIK : HZYDSOQKJCJGSY-AENDTGMFSA-N |
CanonicalSyTyLFy : e6e739ba7fe91eb2 |
TotalMolweight : 155.58 |
Molweight : 119.119 |
MonoisotopicMass : 119.058244 |
CLogP : -3.4634 |
CLogS : -0.169 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 92.49 |
Relative PSA : 0.58936 |
PolarSurfaceArea : 83.55 |
Druglikeness : -0.57833 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.72179 |
Molecular Complexity : 0.73241 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |