Chemical : .beta.-Alanine, N,N-bis(carboxymethyl)-, potassium salt (1:2)
Casrn : 143239-12-7 |
MolName : .beta.-Alanine, N,N-bis(carboxymethyl)-, potassium salt (1:2) |
MolecularFormula : K.K.K.K.C7H9NO6 |
Smiles : [O-]C(CCN(CC([O-])=O)CC(O)=O)=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C7H11NO6.4K/c9-5(10)1-2-8(3-6(11)12)4-7(13)14;;;;/h1-4H2,(H,9,10)(H,11,12)(H,13,14);;;;/q;4*+1/p-2 |
InChIK : TXGGDSNBMSDNFG-UHFFFAOYSA-L |
CanonicalSyTyLFy : a7beca0786ef8452 |
TotalMolweight : 359.541 |
Molweight : 203.149 |
MonoisotopicMass : 203.042989 |
CLogP : -7.557 |
CLogS : 0.598 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 153.5 |
Relative PSA : 0.54938 |
PolarSurfaceArea : 120.8 |
Druglikeness : -13.713 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.81267 |
Molecular Complexity : 0.56687 |
Fragments : 5 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 7 |
Sp3Atoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |