Chemical : (1S)-1-(3-Chloro-4-methoxyphenyl)ethan-1-ol
Casrn : 124829-13-6 |
MolName : (1S)-1-(3-Chloro-4-methoxyphenyl)ethan-1-ol |
MolecularFormula : C9H11O2Cl |
Smiles : C[C@@H](c(cc1)cc(Cl)c1OC)O |
InChI : InChI=1S/C9H11ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6,11H,1-2H3/t6-/m0/s1 |
InChIK : NVMUIQOGSCVYJM-LURJTMIESA-N |
CanonicalSyTyLFy : 3bdef325e0ee5c60 |
TotalMolweight : 186.637 |
Molweight : 186.637 |
MonoisotopicMass : 186.044757 |
CLogP : 1.885 |
CLogS : -2.325 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 142.05 |
Relative PSA : 0.16262 |
PolarSurfaceArea : 29.46 |
Druglikeness : -2.5553 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.33558 |
Molecular Complexity : 0.68786 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |