Chemical : (1H-Indol-6-yl)acetic acid
Casrn : 39689-58-2 |
MolName : (1H-Indol-6-yl)acetic acid |
MolecularFormula : C10H9NO2 |
Smiles : OC(Cc1cc([nH]cc2)c2cc1)=O |
InChI : InChI=1S/C10H9NO2/c12-10(13)6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H,6H2,(H,12,13) |
InChIK : SWFCZJVRWYZLPW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 802d33f9cb438d9a |
TotalMolweight : 175.186 |
Molweight : 175.186 |
MonoisotopicMass : 175.063329 |
CLogP : 1.1822 |
CLogS : -2.119 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 135.29 |
Relative PSA : 0.29662 |
PolarSurfaceArea : 53.09 |
Druglikeness : -0.61132 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.45735 |
Molecular Complexity : 0.655 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |