Chemical : (2E)-2-(4-Bromophenyl)-3-cyclohexylprop-2-enoic acid
Casrn : 731018-46-5 |
MolName : (2E)-2-(4-Bromophenyl)-3-cyclohexylprop-2-enoic acid |
MolecularFormula : C15H17O2Br |
Smiles : OC(/C(/c(cc1)ccc1Br)=C/C1CCCCC1)=O |
InChI : InChI=1S/C15H17BrO2/c16-13-8-6-12(7-9-13)14(15(17)18)10-11-4-2-1-3-5-11/h6-11H,1-5H2,(H,17,18) |
InChIK : XRRNSLGIOAJLKB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 45d9ee22f4046af9 |
TotalMolweight : 309.202 |
Molweight : 309.202 |
MonoisotopicMass : 308.041191 |
CLogP : 3.7636 |
CLogS : -3.888 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 208.5 |
Relative PSA : 0.12537 |
PolarSurfaceArea : 37.3 |
Druglikeness : -6.2526 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.43347 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |