Chemical : (2,5-dimethyl-1H-indol-3-yl)acetic acid
Casrn : 5435-40-5 |
MolName : (2,5-dimethyl-1H-indol-3-yl)acetic acid |
MolecularFormula : C12H13NO2 |
Smiles : Cc1c(CC(O)=O)c(cc(C)cc2)c2[nH]1 |
InChI : InChI=1S/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15) |
InChIK : TYNHPLJFWKDNTJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : f6999fd624288e23 |
TotalMolweight : 203.24 |
Molweight : 203.24 |
MonoisotopicMass : 203.094629 |
CLogP : 1.924 |
CLogS : -2.831 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 159.81 |
Relative PSA : 0.25111 |
PolarSurfaceArea : 53.09 |
Druglikeness : 1.1744 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.38541 |
Molecular Complexity : 0.76723 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |