Chemical : (2E)-1-(3-Chlorophenyl)-2-(hydroxyimino)propan-1-one
Casrn : 56472-71-0 |
MolName : (2E)-1-(3-Chlorophenyl)-2-(hydroxyimino)propan-1-one |
MolecularFormula : C9H8NO2Cl |
Smiles : C/C(/C(c1cccc(Cl)c1)=O)=N\O |
InChI : InChI=1S/C9H8ClNO2/c1-6(11-13)9(12)7-3-2-4-8(10)5-7/h2-5,13H,1H3 |
InChIK : JPDFPMKNWYXTDS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 22a1547e15168c87 |
TotalMolweight : 197.621 |
Molweight : 197.621 |
MonoisotopicMass : 197.024356 |
CLogP : 2.1596 |
CLogS : -3.333 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 148.01 |
Relative PSA : 0.25437 |
PolarSurfaceArea : 49.66 |
Druglikeness : -0.017355 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.42728 |
Molecular Complexity : 0.68786 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |