Chemical : (2R)-2-(Benzyloxy)heptan-3-one
Casrn : 827308-14-5 |
MolName : (2R)-2-(Benzyloxy)heptan-3-one |
MolecularFormula : C14H20O2 |
Smiles : CCCCC([C@@H](C)OCc1ccccc1)=O |
InChI : InChI=1S/C14H20O2/c1-3-4-10-14(15)12(2)16-11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3/t12-/m1/s1 |
InChIK : YNMWECRBXIHGIF-GFCCVEGCSA-N |
CanonicalSyTyLFy : 4e82d846367e5a0d |
TotalMolweight : 220.311 |
Molweight : 220.311 |
MonoisotopicMass : 220.14633 |
CLogP : 3.0204 |
CLogS : -3.038 |
H Acceptors : 2 |
TotalSurfaceArea : 193.07 |
Relative PSA : 0.11933 |
PolarSurfaceArea : 26.3 |
Druglikeness : -4.859 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.60171 |
Molecular Complexity : 0.4995 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |