Chemical : (1,1'-Biphenyl)-3-acetic acid, 4'-chloro-5-hydroxy-, ethyl ester
Casrn : 61888-75-3 |
MolName : (1,1'-Biphenyl)-3-acetic acid, 4'-chloro-5-hydroxy-, ethyl ester |
MolecularFormula : C16H15O3Cl |
Smiles : CCOC(Cc1cc(-c(cc2)ccc2Cl)cc(O)c1)=O |
InChI : InChI=1S/C16H15ClO3/c1-2-20-16(19)9-11-7-13(10-15(18)8-11)12-3-5-14(17)6-4-12/h3-8,10,18H,2,9H2,1H3 |
InChIK : XBNYDYAHTPABBR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 12aad98346e1a44d |
TotalMolweight : 290.745 |
Molweight : 290.745 |
MonoisotopicMass : 290.070972 |
CLogP : 3.8965 |
CLogS : -4.548 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 222.32 |
Relative PSA : 0.16256 |
PolarSurfaceArea : 46.53 |
Druglikeness : -11.543 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.51176 |
Molecular Complexity : 0.73114 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
2 Click to Load Molecule - (1,1'-Biphenyl)-3-acetic acid, 4'-chloro-5-hydroxy-, ethyl ester
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