Chemical : (1,3-Benzoxazol-2-yl)(2,4-dimethylphenyl)methyl hydrogen methylcarbonimidate
Casrn : 104029-71-2 |
MolName : (1,3-Benzoxazol-2-yl)(2,4-dimethylphenyl)methyl hydrogen methylcarbonimidate |
MolecularFormula : C18H18N2O3 |
Smiles : Cc1cc(C)c(C(c2nc(cccc3)c3o2)O/C(/O)=N/C)cc1 |
InChI : InChI=1S/C18H18N2O3/c1-11-8-9-13(12(2)10-11)16(23-18(21)19-3)17-20-14-6-4-5-7-15(14)22-17/h4-10,16H,1-3H3,(H,19,21)/t16-/m1/s1 |
InChIK : XKGWBKWJMYBHIG-MRXNPFEDSA-N |
CanonicalSyTyLFy : f77875a3be9a914f |
TotalMolweight : 310.352 |
Molweight : 310.352 |
MonoisotopicMass : 310.131743 |
CLogP : 3.7535 |
CLogS : -4.23 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 244.67 |
Relative PSA : 0.24396 |
PolarSurfaceArea : 67.85 |
Druglikeness : -0.085 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.47826 |
Molecula Flexibility : 0.29951 |
Molecular Complexity : 0.8267 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 6 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - (1,3-Benzoxazol-2-yl)(2,4-dimethylphenyl)methyl hydrogen methylcarbonimidate
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