Chemical : Potassium 2-amino-3-carboxypropanoate--water (2/2/1)
Casrn : 394208-50-5 |
MolName : Potassium 2-amino-3-carboxypropanoate--water (2/2/1) |
MolecularFormula : K.K.C4H6NO4.C4H6NO4.H2O |
Smiles : NC(CC(O)=O)C([O-])=O.NC(CC(O)=O)C([O-])=O.O.[K+].[K+] |
InChI : InChI=1S/2C4H7NO4.2K.H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;;1H2/q;;2*+1;/p-2 |
InChIK : YKZPPPNXRZHVGX-UHFFFAOYSA-L |
CanonicalSyTyLFy : 52ee2511fbe7b3de |
TotalMolweight : 360.4 |
Molweight : 132.095 |
MonoisotopicMass : 132.029684 |
CLogP : -5.889 |
CLogS : -0.151 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 97.66 |
Relative PSA : 0.70377 |
PolarSurfaceArea : 103.45 |
Druglikeness : -3.4639 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.80705 |
Molecular Complexity : 0.62123 |
Fragments : 5 |
Non HAtoms : 9 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |