Chemical : (2-Cyclopentylphenoxy)acetic acid
Casrn : 82506-23-8 |
MolName : (2-Cyclopentylphenoxy)acetic acid |
MolecularFormula : C13H16O3 |
Smiles : OC(COc1c(C2CCCC2)cccc1)=O |
InChI : InChI=1S/C13H16O3/c14-13(15)9-16-12-8-4-3-7-11(12)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,14,15) |
InChIK : CXXVUIYOBSCLHG-UHFFFAOYSA-N |
CanonicalSyTyLFy : d2cb366bb4947e9 |
TotalMolweight : 220.267 |
Molweight : 220.267 |
MonoisotopicMass : 220.109945 |
CLogP : 2.5144 |
CLogS : -2.906 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 175.16 |
Relative PSA : 0.20633 |
PolarSurfaceArea : 46.53 |
Druglikeness : -3.0024 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.20672 |
Molecular Complexity : 0.65645 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |