Chemical : (2'-Chloro-5'-methyl[1,1'-biphenyl]-4-yl)acetic acid
Casrn : 1375069-35-4 |
MolName : (2'-Chloro-5'-methyl[1,1'-biphenyl]-4-yl)acetic acid |
MolecularFormula : C15H13O2Cl |
Smiles : Cc(cc1)cc(-c2ccc(CC(O)=O)cc2)c1Cl |
InChI : InChI=1S/C15H13ClO2/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 : RHAMOIZHSSHFMJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3348b657cd90b5e0 |
TotalMolweight : 260.719 |
Molweight : 260.719 |
MonoisotopicMass : 260.060407 |
CLogP : 3.7519 |
CLogS : -4.76 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 198.56 |
Relative PSA : 0.13165 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.5599 |
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 |
|---|---|---|---|---|---|---|
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |