Chemical : (1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexan-1-ol
Casrn : 68877-29-2 |
MolName : (1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexan-1-ol |
MolecularFormula : C16H28O |
Smiles : CC(C)(C(CC1)C2)C1(C)C2C1(CCCCC1)O |
InChI : InChI=1S/C16H28O/c1-14(2)12-7-10-15(14,3)13(11-12)16(17)8-5-4-6-9-16/h12-13,17H,4-11H2,1-3H3 |
InChIK : ZCYKVYLQRHEGPH-UHFFFAOYSA-N |
CanonicalSyTyLFy : b1a02b300dea2a7b |
TotalMolweight : 236.397 |
Molweight : 236.397 |
MonoisotopicMass : 236.214015 |
CLogP : 3.6777 |
CLogS : -3.836 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 182.44 |
Relative PSA : 0.071804 |
PolarSurfaceArea : 20.23 |
Druglikeness : -6.6485 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.3519 |
Molecular Complexity : 0.75903 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 17 |
Symmetricatoms : 3 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |