Chemical : (1R,2R)-2-[2-(3-Iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Casrn : 736136-48-4 |
MolName : (1R,2R)-2-[2-(3-Iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid |
MolecularFormula : C15H17O3I |
Smiles : OC([C@H]1[C@@H](CC(c2cccc(I)c2)=O)CCCC1)=O |
InChI : InChI=1S/C15H17IO3/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 : KRBZJRBTKJYOEH-ZWNOBZJWSA-N |
CanonicalSyTyLFy : aebbcf7c48d9f589 |
TotalMolweight : 372.197 |
Molweight : 372.197 |
MonoisotopicMass : 372.022243 |
CLogP : 2.7594 |
CLogS : -4.547 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 221.69 |
Relative PSA : 0.17673 |
PolarSurfaceArea : 54.37 |
Druglikeness : -5.6034 |
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 |
|---|---|---|---|---|---|---|
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
2 Click to Load Molecule - (1R,2R)-2-[2-(3-Iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
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