Chemical : (1R,2R)-2-[2-(3-Bromophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Casrn : 736136-38-2 |
MolName : (1R,2R)-2-[2-(3-Bromophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid |
MolecularFormula : C15H17O3Br |
Smiles : OC([C@H]1[C@@H](CC(c2cccc(Br)c2)=O)CCCC1)=O |
InChI : InChI=1S/C15H17BrO3/c16-12-6-3-5-11(8-12)14(17)9-10-4-1-2-7-13(10)15(18)19/h3,5-6,8,10,13H,1-2,4,7,9H2,(H,18,19)/t10-,13-/m1/s1 |
InChIK : HXMGBTCEMUDHJI-ZWNOBZJWSA-N |
CanonicalSyTyLFy : d7cb5c285330fc2c |
TotalMolweight : 325.201 |
Molweight : 325.201 |
MonoisotopicMass : 324.036106 |
CLogP : 3.0475 |
CLogS : -4.365 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 214.04 |
Relative PSA : 0.18305 |
PolarSurfaceArea : 54.37 |
Druglikeness : -8.0222 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.49843 |
Molecular Complexity : 0.72232 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
2 Click to Load Molecule - (1R,2R)-2-[2-(3-Bromophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
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