Chemical : (1R,2R)-2-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
Casrn : 735274-67-6 |
MolName : (1R,2R)-2-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid |
MolecularFormula : C15H17NO5 |
Smiles : [O-][N+](c1cc(C(C[C@@H](CCCC2)[C@@H]2C(O)=O)=O)ccc1)=O |
InChI : InChI=1S/C15H17NO5/c17-14(11-5-3-6-12(8-11)16(20)21)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 : MAUMNNKUSFXYAU-ZWNOBZJWSA-N |
CanonicalSyTyLFy : 8e4742f81eeed176 |
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 : 0.52381 |
Molecula Flexibility : 0.51683 |
Molecular Complexity : 0.74957 |
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 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
2 Click to Load Molecule - (1R,2R)-2-[2-(3-Nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
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