Chemical : (1S,2S,3R)-2-Methyl-1-(4-nitrophenyl)pentane-1,3-diol
Casrn : 918799-07-2 |
MolName : (1S,2S,3R)-2-Methyl-1-(4-nitrophenyl)pentane-1,3-diol |
MolecularFormula : C12H17NO4 |
Smiles : CC[C@H]([C@H](C)[C@@H](c(cc1)ccc1[N+]([O-])=O)O)O |
InChI : InChI=1S/C12H17NO4/c1-3-11(14)8(2)12(15)9-4-6-10(7-5-9)13(16)17/h4-8,11-12,14-15H,3H2,1-2H3/t8-,11+,12-/m0/s1 |
InChIK : FOOWCZAPFNVTAR-AXTRIDKLSA-N |
CanonicalSyTyLFy : e40b641dbd54e774 |
TotalMolweight : 239.27 |
Molweight : 239.27 |
MonoisotopicMass : 239.115759 |
CLogP : 0.9871 |
CLogS : -2.602 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 185.41 |
Relative PSA : 0.30538 |
PolarSurfaceArea : 86.28 |
Druglikeness : -5.9848 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.64706 |
Molecula Flexibility : 0.59996 |
Molecular Complexity : 0.6593 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |