Chemical : (2R)-2-(Hydroxymethyl)butanoic acid
Casrn : 72604-79-6 |
MolName : (2R)-2-(Hydroxymethyl)butanoic acid |
MolecularFormula : C5H10O3 |
Smiles : CC[C@H](CO)C(O)=O |
InChI : InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1 |
InChIK : ZMZQVAUJTDKQGE-SCSAIBSYSA-N |
CanonicalSyTyLFy : 84a94b958140c3fa |
TotalMolweight : 118.131 |
Molweight : 118.131 |
MonoisotopicMass : 118.062995 |
CLogP : -0.0987 |
CLogS : -0.652 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 96.23 |
Relative PSA : 0.40777 |
PolarSurfaceArea : 57.53 |
Druglikeness : 0.32068 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.84737 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |