Chemical : (1,3-Benzoxazol-2-yl)[3-(trifluoromethyl)phenyl]methyl hydrogen methylcarbonimidate
Casrn : 104029-77-8 |
MolName : (1,3-Benzoxazol-2-yl)[3-(trifluoromethyl)phenyl]methyl hydrogen methylcarbonimidate |
MolecularFormula : C17H13N2O3F3 |
Smiles : C/N=C(\O)/OC(c1nc(cccc2)c2o1)c1cccc(C(F)(F)F)c1 |
InChI : InChI=1S/C17H13F3N2O3/c1-21-16(23)25-14(10-5-4-6-11(9-10)17(18,19)20)15-22-12-7-2-3-8-13(12)24-15/h2-9,14H,1H3,(H,21,23)/t14-/m1/s1 |
InChIK : MPOJWQJZERRINS-CQSZACIVSA-N |
CanonicalSyTyLFy : 5793f96e234ecc5 |
TotalMolweight : 350.295 |
Molweight : 350.295 |
MonoisotopicMass : 350.087827 |
CLogP : 3.914 |
CLogS : -4.32 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 249.61 |
Relative PSA : 0.23913 |
PolarSurfaceArea : 67.85 |
Druglikeness : -7.2395 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44 |
Molecula Flexibility : 0.43798 |
Molecular Complexity : 0.84784 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
2 Click to Load Molecule - (1,3-Benzoxazol-2-yl)[3-(trifluoromethyl)phenyl]methyl hydrogen methylcarbonimidate
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