Chemical : (2-Amino-4-methylpentan-2-yl)phosphonic acid--water (1/1)
Casrn : 125078-18-4 |
MolName : (2-Amino-4-methylpentan-2-yl)phosphonic acid--water (1/1) |
MolecularFormula : C6H16NO3P.H2O |
Smiles : CC(C)CC(C)(N)P(O)(O)=O.O |
InChI : InChI=1S/C6H16NO3P.H2O/c1-5(2)4-6(3,7)11(8,9)10;/h5H,4,7H2,1-3H3,(H2,8,9,10);1H2/t6-;/m0./s1 |
InChIK : KWJBICIXCAFUTO-RGMNGODLSA-N |
CanonicalSyTyLFy : fe6d7664f4664568 |
TotalMolweight : 199.186 |
Molweight : 181.171 |
MonoisotopicMass : 181.086781 |
CLogP : -3.7639 |
CLogS : -1.328 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 131.94 |
Relative PSA : 0.44331 |
PolarSurfaceArea : 93.36 |
Druglikeness : -18.726 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.77312 |
Molecular Complexity : 0.65917 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |