Chemical : (2R,3S,4R,5E)-5-(2-Phenylhydrazinylidene)pentane-1,2,3,4-tetrol (non-preferred name)
Casrn : 28767-74-0 |
MolName : (2R,3S,4R,5E)-5-(2-Phenylhydrazinylidene)pentane-1,2,3,4-tetrol (non-preferred name) |
MolecularFormula : C11H16N2O4 |
Smiles : OC[C@H]([C@H]([C@@H](/C=N/Nc1ccccc1)O)O)O |
InChI : InChI=1S/C11H16N2O4/c14-7-10(16)11(17)9(15)6-12-13-8-4-2-1-3-5-8/h1-6,9-11,13-17H,7H2/t9-,10-,11+/m1/s1 |
InChIK : UJFBUGYDKFCOBD-MXWKQRLJSA-N |
CanonicalSyTyLFy : cfc7e1fa39ccd889 |
TotalMolweight : 240.258 |
Molweight : 240.258 |
MonoisotopicMass : 240.111008 |
CLogP : 0.4573 |
CLogS : -1.007 |
H Acceptors : 6 |
H Donors : 5 |
TotalSurfaceArea : 186.14 |
Relative PSA : 0.40491 |
PolarSurfaceArea : 105.31 |
Druglikeness : 2.1373 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.70588 |
Molecula Flexibility : 0.53643 |
Molecular Complexity : 0.52698 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - (2R,3S,4R,5E)-5-(2-Phenylhydrazinylidene)pentane-1,2,3,4-tetrol (non-preferred name)
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