Chemical : (2-Ethynylphenyl)acetaldehyde
Casrn : 28362-78-9 |
MolName : (2-Ethynylphenyl)acetaldehyde |
MolecularFormula : C10H8O |
Smiles : C#Cc1c(CC=O)cccc1 |
InChI : InChI=1S/C10H8O/c1-2-9-5-3-4-6-10(9)7-8-11/h1,3-6,8H,7H2 |
InChIK : QCVLPVFNZGZJDD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 430973518da92616 |
TotalMolweight : 144.173 |
Molweight : 144.173 |
MonoisotopicMass : 144.057515 |
CLogP : 1.3813 |
CLogS : -1.26 |
H Acceptors : 1 |
TotalSurfaceArea : 130.37 |
Relative PSA : 0.10002 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.1729 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.36865 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |