Chemical : (2-Chlorophenyl) (1-hydroxycyclopentyl) ketone
Casrn : 90717-17-2 |
MolName : (2-Chlorophenyl) (1-hydroxycyclopentyl) ketone |
MolecularFormula : C12H13O2Cl |
Smiles : OC1(CCCC1)C(c(cccc1)c1Cl)=O |
InChI : InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)11(14)12(15)7-3-4-8-12/h1-2,5-6,15H,3-4,7-8H2 |
InChIK : OVTPOHDQDJTAEF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 89f956502aa2dc92 |
TotalMolweight : 224.686 |
Molweight : 224.686 |
MonoisotopicMass : 224.060407 |
CLogP : 2.3155 |
CLogS : -3.642 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 164.73 |
Relative PSA : 0.15868 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.5499 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.39734 |
Molecular Complexity : 0.70798 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |