Chemical : (2S)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid
Casrn : 23508-35-2 |
MolName : (2S)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid |
MolecularFormula : C9H10O4 |
Smiles : O[C@@H](Cc(cc1)ccc1O)C(O)=O |
InChI : InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1 |
InChIK : JVGVDSSUAVXRDY-QMMMGPOBSA-N |
CanonicalSyTyLFy : 90bfde10754e8346 |
TotalMolweight : 182.174 |
Molweight : 182.174 |
MonoisotopicMass : 182.05791 |
CLogP : 0.2297 |
CLogS : -1.169 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 136.32 |
Relative PSA : 0.38395 |
PolarSurfaceArea : 77.76 |
Druglikeness : -0.6215 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.5554 |
Molecular Complexity : 0.55537 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |