Chemical : (2-Acetyl-1H-pyrrol-1-yl)acetic acid
Casrn : 151163-95-0 |
MolName : (2-Acetyl-1H-pyrrol-1-yl)acetic acid |
MolecularFormula : C8H9NO3 |
Smiles : CC(c1cccn1CC(O)=O)=O |
InChI : InChI=1S/C8H9NO3/c1-6(10)7-3-2-4-9(7)5-8(11)12/h2-4H,5H2,1H3,(H,11,12) |
InChIK : JEDMETMFXSGOCH-UHFFFAOYSA-N |
CanonicalSyTyLFy : c5aa672de2627b3a |
TotalMolweight : 167.163 |
Molweight : 167.163 |
MonoisotopicMass : 167.058244 |
CLogP : -0.5802 |
CLogS : -0.491 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 130.33 |
Relative PSA : 0.35333 |
PolarSurfaceArea : 59.3 |
Druglikeness : -2.9101 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.45266 |
Molecular Complexity : 0.66789 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |