Chemical : (2-Hydroxy-3H-indol-3-yl)acetato
Casrn : 2971-31-5 |
MolName : (2-Hydroxy-3H-indol-3-yl)acetato |
MolecularFormula : C10H9NO3 |
Smiles : OC(CC1C(O)=Nc2c1cccc2)=O |
InChI : InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/t7-/m0/s1 |
InChIK : ILGMGHZPXRDCCS-ZETCQYMHSA-N |
CanonicalSyTyLFy : 4a2a8e0481675cde |
TotalMolweight : 191.185 |
Molweight : 191.185 |
MonoisotopicMass : 191.058244 |
CLogP : 0.6479 |
CLogS : -1.839 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 139.44 |
Relative PSA : 0.36396 |
PolarSurfaceArea : 69.89 |
Druglikeness : 0.3205 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.34023 |
Molecular Complexity : 0.72591 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |