Chemical : (2'-Fluoro-5'-methyl[1,1'-biphenyl]-4-yl)acetic acid
Casrn : 1375068-96-4 |
MolName : (2'-Fluoro-5'-methyl[1,1'-biphenyl]-4-yl)acetic acid |
MolecularFormula : C15H13O2F |
Smiles : Cc(cc1)cc(-c2ccc(CC(O)=O)cc2)c1F |
InChI : InChI=1S/C15H13FO2/c1-10-2-7-14(16)13(8-10)12-5-3-11(4-6-12)9-15(17)18/h2-8H,9H2,1H3,(H,17,18) |
InChIK : VUMXAADANLEPKA-UHFFFAOYSA-N |
CanonicalSyTyLFy : b2686b9b84150dda |
TotalMolweight : 244.264 |
Molweight : 244.264 |
MonoisotopicMass : 244.089958 |
CLogP : 3.2467 |
CLogS : -4.338 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 189.49 |
Relative PSA : 0.13795 |
PolarSurfaceArea : 37.3 |
Druglikeness : -3.0505 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.51023 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |