Chemical : (2,4-Dihydroxy-6-methylphenyl)(phenyl)methanone
Casrn : 43221-40-5 |
MolName : (2,4-Dihydroxy-6-methylphenyl)(phenyl)methanone |
MolecularFormula : C14H12O3 |
Smiles : Cc1cc(O)cc(O)c1C(c1ccccc1)=O |
InChI : InChI=1S/C14H12O3/c1-9-7-11(15)8-12(16)13(9)14(17)10-5-3-2-4-6-10/h2-8,15-16H,1H3 |
InChIK : GZRGXWUQQWWYQX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 57eeceede1eecbdf |
TotalMolweight : 228.246 |
Molweight : 228.246 |
MonoisotopicMass : 228.078645 |
CLogP : 2.4421 |
CLogS : -3.468 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 175.73 |
Relative PSA : 0.2233 |
PolarSurfaceArea : 57.53 |
Druglikeness : -1.1275 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.50008 |
Molecular Complexity : 0.70075 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |