Chemical : (2E)-1-(1,4-Dihydroxy-3-phenylnaphthalen-2-yl)-3-phenylprop-2-en-1-one
Casrn : 198877-50-8 |
MolName : (2E)-1-(1,4-Dihydroxy-3-phenylnaphthalen-2-yl)-3-phenylprop-2-en-1-one |
MolecularFormula : C25H18O3 |
Smiles : Oc(c1ccccc11)c(C(/C=C/c2ccccc2)=O)c(-c2ccccc2)c1O |
InChI : InChI=1S/C25H18O3/c26-21(16-15-17-9-3-1-4-10-17)23-22(18-11-5-2-6-12-18)24(27)19-13-7-8-14-20(19)25(23)28/h1-16,27-28H |
InChIK : YTPSAJWJJVHZHP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 737baa15a3b12c9f |
TotalMolweight : 366.415 |
Molweight : 366.415 |
MonoisotopicMass : 366.125595 |
CLogP : 5.466 |
CLogS : -6.94 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 284.33 |
Relative PSA : 0.13801 |
PolarSurfaceArea : 57.53 |
Druglikeness : 0.13358 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46429 |
Molecula Flexibility : 0.35313 |
Molecular Complexity : 0.88077 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
2 Click to Load Molecule - (2E)-1-(1,4-Dihydroxy-3-phenylnaphthalen-2-yl)-3-phenylprop-2-en-1-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|