Chemical : (1R,2R)-2-[2-(4-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Casrn : 735274-68-7 |
MolName : (1R,2R)-2-[2-(4-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid |
MolecularFormula : C15H17NO5 |
Smiles : [O-][N+](c(cc1)ccc1C(C[C@@H](CCCC1)[C@@H]1C(O)=O)=O)=O |
InChI : InChI=1S/C15H17NO5/c17-14(10-5-7-12(8-6-10)16(20)21)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13-/m1/s1 |
InChIK : ZBGLYSOHRIXRFD-DGCLKSJQSA-N |
CanonicalSyTyLFy : c7e0503573a79099 |
TotalMolweight : 291.302 |
Molweight : 291.302 |
MonoisotopicMass : 291.110674 |
CLogP : 1.4007 |
CLogS : -3.991 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 219.08 |
Relative PSA : 0.31769 |
PolarSurfaceArea : 100.19 |
Druglikeness : -11.26 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.57143 |
Molecula Flexibility : 0.51683 |
Molecular Complexity : 0.72323 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
2 Click to Load Molecule - (1R,2R)-2-[2-(4-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
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