Chemical : (2-Fluoro-4-nitrophenoxy)acetic acid
Casrn : 399-45-1 |
MolName : (2-Fluoro-4-nitrophenoxy)acetic acid |
MolecularFormula : C8H6NO5F |
Smiles : [O-][N+](c(cc1)cc(F)c1OCC(O)=O)=O |
InChI : InChI=1S/C8H6FNO5/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12) |
InChIK : GTFPUPQBBURCHR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 85016b9823ccea42 |
TotalMolweight : 215.136 |
Molweight : 215.136 |
MonoisotopicMass : 215.023002 |
CLogP : -0.1012 |
CLogS : -2.183 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 151.14 |
Relative PSA : 0.44039 |
PolarSurfaceArea : 92.35 |
Druglikeness : -7.5279 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.66667 |
Molecula Flexibility : 0.33845 |
Molecular Complexity : 0.66888 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |