Chemical : (2E)-3-{4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
Casrn : 1050884-51-9 |
MolName : (2E)-3-{4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid |
MolecularFormula : C15H15NO4 |
Smiles : Cc1noc(C)c1COc1ccc(/C=C/C(O)=O)cc1 |
InChI : InChI=1S/C15H15NO4/c1-10-14(11(2)20-16-10)9-19-13-6-3-12(4-7-13)5-8-15(17)18/h3-8H,9H2,1-2H3,(H,17,18) |
InChIK : BQZPGKUDULVQNI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ef95685e9acc41d |
TotalMolweight : 273.287 |
Molweight : 273.287 |
MonoisotopicMass : 273.100109 |
CLogP : 2.0281 |
CLogS : -3.173 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 220.35 |
Relative PSA : 0.27783 |
PolarSurfaceArea : 72.56 |
Druglikeness : 0.50214 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.4678 |
Molecular Complexity : 0.66348 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
2 Click to Load Molecule - (2E)-3-{4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl}prop-2-enoic acid
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