Chemical : (1,4-Dihydroxy-3-phenylnaphthalen-2-yl)(phenyl)methanone
Casrn : 1169-61-5 |
MolName : (1,4-Dihydroxy-3-phenylnaphthalen-2-yl)(phenyl)methanone |
MolecularFormula : C23H16O3 |
Smiles : Oc(c1ccccc11)c(C(c2ccccc2)=O)c(-c2ccccc2)c1O |
InChI : InChI=1S/C23H16O3/c24-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)22(25)17-13-7-8-14-18(17)23(20)26/h1-14,25-26H |
InChIK : UPFMPZPBUSEBRH-UHFFFAOYSA-N |
CanonicalSyTyLFy : e38d1af9854b109e |
TotalMolweight : 340.377 |
Molweight : 340.377 |
MonoisotopicMass : 340.109945 |
CLogP : 4.9518 |
CLogS : -6.816 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 257.83 |
Relative PSA : 0.15219 |
PolarSurfaceArea : 57.53 |
Druglikeness : -1.0702 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42308 |
Molecula Flexibility : 0.35145 |
Molecular Complexity : 0.87957 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
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 |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |