Chemical : (10S)-10-Methyltridecan-2-one
Casrn : 82621-54-3 |
MolName : (10S)-10-Methyltridecan-2-one |
MolecularFormula : C14H28O |
Smiles : CCC[C@H](C)CCCCCCCC(C)=O |
InChI : InChI=1S/C14H28O/c1-4-10-13(2)11-8-6-5-7-9-12-14(3)15/h13H,4-12H2,1-3H3/t13-/m0/s1 |
InChIK : NJTTWHKSGLGWQM-ZDUSSCGKSA-N |
CanonicalSyTyLFy : c8f233b9ed8e96bb |
TotalMolweight : 212.375 |
Molweight : 212.375 |
MonoisotopicMass : 212.214015 |
CLogP : 5.1409 |
CLogS : -3.766 |
H Acceptors : 1 |
TotalSurfaceArea : 204.37 |
Relative PSA : 0.063806 |
PolarSurfaceArea : 17.07 |
Druglikeness : -15.231 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.86667 |
Molecula Flexibility : 0.58991 |
Molecular Complexity : 0.34256 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Sp3Atoms : 13 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |