Chemical : (2R,3S,4R,5S)-6-(2-Phenylhydrazinylidene)hexane-1,2,3,4,5-pentol (non-preferred name)
Casrn : 18841-76-4 |
MolName : (2R,3S,4R,5S)-6-(2-Phenylhydrazinylidene)hexane-1,2,3,4,5-pentol (non-preferred name) |
MolecularFormula : C12H18N2O5 |
Smiles : OC[C@H]([C@@H]([C@@H]([C@H](C=NNc1ccccc1)O)O)O)O |
InChI : InChI=1S/C12H18N2O5/c15-7-10(17)12(19)11(18)9(16)6-13-14-8-4-2-1-3-5-8/h1-6,9-12,14-19H,7H2/t9-,10+,11+,12-/m0/s1 |
InChIK : MAKRUZFBMOBWLJ-QCNOEVLYSA-N |
CanonicalSyTyLFy : be9300b47306f3a4 |
TotalMolweight : 270.284 |
Molweight : 270.284 |
MonoisotopicMass : 270.121573 |
CLogP : -0.1101 |
CLogS : -0.878 |
H Acceptors : 7 |
H Donors : 6 |
TotalSurfaceArea : 204.99 |
Relative PSA : 0.43158 |
PolarSurfaceArea : 125.54 |
Druglikeness : 2.5236 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.68421 |
Molecula Flexibility : 0.54814 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 4 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
2 Click to Load Molecule - (2R,3S,4R,5S)-6-(2-Phenylhydrazinylidene)hexane-1,2,3,4,5-pentol (non-preferred name)
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