Chemical : (1S,7R)-8,8-Diphenylbicyclo[5.1.0]octa-2,4-diene
Casrn : 63798-09-4 |
MolName : (1S,7R)-8,8-Diphenylbicyclo[5.1.0]octa-2,4-diene |
MolecularFormula : C20H18 |
Smiles : C([C@@H]12)C=CC=C[C@@H]2C1(c1ccccc1)c1ccccc1 |
InChI : InChI=1S/C20H18/c1-4-10-16(11-5-1)20(17-12-6-2-7-13-17)18-14-8-3-9-15-19(18)20/h1-14,18-19H,15H2/t18-,19+/m1/s1 |
InChIK : MIBVNIYGKKGULO-MOPGFXCFSA-N |
CanonicalSyTyLFy : 9a15b9a41d21824 |
TotalMolweight : 258.363 |
Molweight : 258.363 |
MonoisotopicMass : 258.14085 |
CLogP : 4.4785 |
CLogS : -3.735 |
TotalSurfaceArea : 208.19 |
Druglikeness : -1.6821 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.35194 |
Molecular Complexity : 0.83059 |
Fragments : 1 |
Non HAtoms : 20 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |