Chemical : (1H-Pyrrolo[2,3-b]pyridin-1-yl)acetic acid
Casrn : 1048913-13-8 |
MolName : (1H-Pyrrolo[2,3-b]pyridin-1-yl)acetic acid |
MolecularFormula : C9H8N2O2 |
Smiles : OC(Cn1c2ncccc2cc1)=O |
InChI : InChI=1S/C9H8N2O2/c12-8(13)6-11-5-3-7-2-1-4-10-9(7)11/h1-5H,6H2,(H,12,13) |
InChIK : RPYQVSLCGITEHQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 755fea1890be176e |
TotalMolweight : 176.175 |
Molweight : 176.175 |
MonoisotopicMass : 176.058578 |
CLogP : 0.0935 |
CLogS : -1.334 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 133.68 |
Relative PSA : 0.32899 |
PolarSurfaceArea : 55.12 |
Druglikeness : -4.2431 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.36703 |
Molecular Complexity : 0.70798 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |