Chemical : (2R)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)hex-5-enoic acid
Casrn : 865352-21-2 |
MolName : (2R)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)hex-5-enoic acid |
MolecularFormula : C21H21NO4 |
Smiles : C=CCC[C@H](C(O)=O)NC(OCC1c(cccc2)c2-c2c1cccc2)=O |
InChI : InChI=1S/C21H21NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h2,4-11,18-19H,1,3,12-13H2,(H,22,25)(H,23,24)/t19-/m1/s1 |
InChIK : CPJQXKHZCVDRSX-LJQANCHMSA-N |
CanonicalSyTyLFy : 114da0daa0fb4203 |
TotalMolweight : 351.401 |
Molweight : 351.401 |
MonoisotopicMass : 351.147059 |
CLogP : 3.2819 |
CLogS : -5.252 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 273.65 |
Relative PSA : 0.2216 |
PolarSurfaceArea : 75.63 |
Druglikeness : -41.535 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.35224 |
Molecular Complexity : 0.79161 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
2 Click to Load Molecule - (2R)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)hex-5-enoic acid
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