Chemical : (1,1'-Biphenyl)-3-acetic acid, 5-butoxy-
Casrn : 61888-57-1 |
MolName : (1,1'-Biphenyl)-3-acetic acid, 5-butoxy- |
MolecularFormula : C18H20O3 |
Smiles : CCCCOc1cc(-c2ccccc2)cc(CC(O)=O)c1 |
InChI : InChI=1S/C18H20O3/c1-2-3-9-21-17-11-14(12-18(19)20)10-16(13-17)15-7-5-4-6-8-15/h4-8,10-11,13H,2-3,9,12H2,1H3,(H,19,20) |
InChIK : HEVHNLNOWXISNH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9fa8b9e5d3708312 |
TotalMolweight : 284.354 |
Molweight : 284.354 |
MonoisotopicMass : 284.141245 |
CLogP : 4.0471 |
CLogS : -4.538 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 234.42 |
Relative PSA : 0.15417 |
PolarSurfaceArea : 46.53 |
Druglikeness : -6.59 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.50876 |
Molecular Complexity : 0.72591 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |