Chemical : (2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
Casrn : 65825-50-5 |
MolName : (2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate |
MolecularFormula : C14H14O5 |
Smiles : OC(C1OC11COC(c2ccccc2)=O)C=CC1O |
InChI : InChI=1S/C14H14O5/c15-10-6-7-11(16)14(12(10)19-14)8-18-13(17)9-4-2-1-3-5-9/h1-7,10-12,15-16H,8H2 |
InChIK : HQQFACAHYPKYTJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 50ca3b3718adbddb |
TotalMolweight : 262.26 |
Molweight : 262.26 |
MonoisotopicMass : 262.084125 |
CLogP : 0.2223 |
CLogS : -1.989 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 192.53 |
Relative PSA : 0.34743 |
PolarSurfaceArea : 79.29 |
Druglikeness : 0.22238 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.57895 |
Molecula Flexibility : 0.44604 |
Molecular Complexity : 0.79328 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
2 Click to Load Molecule - (2,5-Dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
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