Chemical : (2,5-Dimethoxyphenyl)(1,3-oxazol-2-yl)methanone
Casrn : 898784-34-4 |
MolName : (2,5-Dimethoxyphenyl)(1,3-oxazol-2-yl)methanone |
MolecularFormula : C12H11NO4 |
Smiles : COc(cc1)cc(C(c2ncco2)=O)c1OC |
InChI : InChI=1S/C12H11NO4/c1-15-8-3-4-10(16-2)9(7-8)11(14)12-13-5-6-17-12/h3-7H,1-2H3 |
InChIK : ROPHQAMQKMBAQD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4da4cb068f14cd4f |
TotalMolweight : 233.222 |
Molweight : 233.222 |
MonoisotopicMass : 233.068809 |
CLogP : 1.1115 |
CLogS : -2.485 |
H Acceptors : 5 |
TotalSurfaceArea : 183.74 |
Relative PSA : 0.31632 |
PolarSurfaceArea : 61.56 |
Druglikeness : 0.51665 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.49731 |
Molecular Complexity : 0.74957 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |