Chemical : (13S)-13-Hydroxyheptadeca-9,11,15-trienoic acid
Casrn : 168781-98-4 |
MolName : (13S)-13-Hydroxyheptadeca-9,11,15-trienoic acid |
MolecularFormula : C17H28O3 |
Smiles : CC=CC[C@@H](C=CC=CCCCCCCCC(O)=O)O |
InChI : InChI=1S/C17H28O3/c1-2-3-13-16(18)14-11-9-7-5-4-6-8-10-12-15-17(19)20/h2-3,7,9,11,14,16,18H,4-6,8,10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1 |
InChIK : SBBNGOXZIJIWRL-INIZCTEOSA-N |
CanonicalSyTyLFy : 6af58da64d3f40bb |
TotalMolweight : 280.406 |
Molweight : 280.406 |
MonoisotopicMass : 280.203845 |
CLogP : 4.7385 |
CLogS : -3.426 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 258.29 |
Relative PSA : 0.15192 |
PolarSurfaceArea : 57.53 |
Druglikeness : -17.595 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.9 |
Molecula Flexibility : 0.55337 |
Molecular Complexity : 0.41291 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 12 |
Sp3Atoms : 12 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |