Chemical : (1-Hydroxycyclohex-2-en-1-yl)acetic acid
Casrn : 752149-07-8 |
MolName : (1-Hydroxycyclohex-2-en-1-yl)acetic acid |
MolecularFormula : C8H12O3 |
Smiles : OC1(CC(O)=O)C=CCCC1 |
InChI : InChI=1S/C8H12O3/c9-7(10)6-8(11)4-2-1-3-5-8/h2,4,11H,1,3,5-6H2,(H,9,10)/t8-/m1/s1 |
InChIK : ONASUVCBFPDPGQ-MRVPVSSYSA-N |
CanonicalSyTyLFy : a5bccb91f0e30bbb |
TotalMolweight : 156.18 |
Molweight : 156.18 |
MonoisotopicMass : 156.078645 |
CLogP : 0.4006 |
CLogS : -1.377 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 122.4 |
Relative PSA : 0.32059 |
PolarSurfaceArea : 57.53 |
Druglikeness : -5.9146 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.60233 |
Molecular Complexity : 0.72218 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |