Chemical : (2R,3R)-3-(Benzylcarbamoyl)oxirane-2-carboxylic acid
Casrn : 646532-96-9 |
MolName : (2R,3R)-3-(Benzylcarbamoyl)oxirane-2-carboxylic acid |
MolecularFormula : C11H11NO4 |
Smiles : OC([C@@H]1O[C@H]1C(NCc1ccccc1)=O)=O |
InChI : InChI=1S/C11H11NO4/c13-10(8-9(16-8)11(14)15)12-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/t8-,9+/m0/s1 |
InChIK : DDTXURLIGXMPKG-DTWKUNHWSA-N |
CanonicalSyTyLFy : d3dc87efd161633b |
TotalMolweight : 221.211 |
Molweight : 221.211 |
MonoisotopicMass : 221.068809 |
CLogP : -0.6694 |
CLogS : -1.472 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 169.48 |
Relative PSA : 0.40294 |
PolarSurfaceArea : 78.93 |
Druglikeness : 2.0167 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.6875 |
Molecula Flexibility : 0.50285 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |