Chemical : (1R,2R)-2-Bromo-1,2,3,4-tetrahydroanthracen-1-ol
Casrn : 58679-99-5 |
MolName : (1R,2R)-2-Bromo-1,2,3,4-tetrahydroanthracen-1-ol |
MolecularFormula : C14H13OBr |
Smiles : O[C@@H]1c2cc3ccccc3cc2CC[C@H]1Br |
InChI : InChI=1S/C14H13BrO/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-4,7-8,13-14,16H,5-6H2/t13-,14-/m1/s1 |
InChIK : NXSHMJXHMADBDR-ZIAGYGMSSA-N |
CanonicalSyTyLFy : 5dbbc540fcfa465d |
TotalMolweight : 277.16 |
Molweight : 277.16 |
MonoisotopicMass : 276.014976 |
CLogP : 3.7008 |
CLogS : -4.235 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 171.86 |
Relative PSA : 0.076225 |
PolarSurfaceArea : 20.23 |
Druglikeness : -9.7086 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.5625 |
Molecula Flexibility : 0.094515 |
Molecular Complexity : 0.75903 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |