4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid
Formula:C14H11O3Cl
CAS:1000025-59-1
| Property | Value |
| Casrn | 1000025-59-1 |
| MolName | 4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid |
| MolecularFormula | C14H11O3Cl |
| Smiles | COc(cc(cc1)-c(cc2)ccc2Cl)c1C(O)=O |
| InChI | InChI=1S/C14H11ClO3/c1-18-13-8-10(4-7-12(13)14(16)17)9-2-5-11(15)6-3-9/h2-8H,1H3,(H,16,17) |
| InChIK | KHFHMCPDVGSFEZ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 276fdda66e0e28d |
| TotalMolweight | 262.691 |
| Molweight | 262.691 |
| MonoisotopicMass | 262.039672 |
| CLogP | 3.3399 |
| CLogS | -4.469 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 194.8 |
| Relative PSA | 0.18552 |
| PolarSurfaceArea | 46.53 |
| Druglikeness | -1.449 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Molecula Flexibility | 0.37047 |
| Molecular Complexity | 0.72141 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |