Chemical : (2-Methyl-1-oxo-1H-phenalen-3-yl)acetic acid
Casrn : 118896-32-5 |
MolName : (2-Methyl-1-oxo-1H-phenalen-3-yl)acetic acid |
MolecularFormula : C16H12O3 |
Smiles : CC(C1=O)=C(CC(O)=O)c2c3c1cccc3ccc2 |
InChI : InChI=1S/C16H12O3/c1-9-13(8-14(17)18)11-6-2-4-10-5-3-7-12(15(10)11)16(9)19/h2-7H,8H2,1H3,(H,17,18) |
InChIK : YCZZTBZEHXEKHP-UHFFFAOYSA-N |
CanonicalSyTyLFy : aed454ab961498cf |
TotalMolweight : 252.268 |
Molweight : 252.268 |
MonoisotopicMass : 252.078645 |
CLogP : 2.6507 |
CLogS : -3.958 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 185.15 |
Relative PSA : 0.21161 |
PolarSurfaceArea : 54.37 |
Druglikeness : 0.25659 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.26128 |
Molecular Complexity : 0.87307 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |