Chemical : (1,2,3,4-~13~C_4_)Octanoic acid
Casrn : 159118-65-7 |
MolName : (1,2,3,4-~13~C_4_)Octanoic acid |
MolecularFormula : C8H16O2 |
Smiles : CCCC[13CH2][13CH2][13CH2][13C](O)=O |
InChI : InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i5+1,6+1,7+1,8+1 |
InChIK : WWZKQHOCKIZLMA-WKHKRNGSSA-N |
CanonicalSyTyLFy : bb5a1774255060c2 |
TotalMolweight : 148.182 |
Molweight : 148.182 |
MonoisotopicMass : 148.128449 |
CLogP : 2.4273 |
CLogS : -2.079 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 132.42 |
Relative PSA : 0.1974 |
PolarSurfaceArea : 37.3 |
Druglikeness : -25.323 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.9 |
Molecula Flexibility : 0.81834 |
Molecular Complexity : 0.48648 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Sp3Atoms : 8 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |