Chemical : (1,3-Benzoxazol-2-yl)(2-bromophenyl)methyl hydrogen methylcarbonimidate
Casrn : 104029-65-4 |
MolName : (1,3-Benzoxazol-2-yl)(2-bromophenyl)methyl hydrogen methylcarbonimidate |
MolecularFormula : C16H13N2O3Br |
Smiles : C/N=C(\O)/OC(c1nc(cccc2)c2o1)c(cccc1)c1Br |
InChI : InChI=1S/C16H13BrN2O3/c1-18-16(20)22-14(10-6-2-3-7-11(10)17)15-19-12-8-4-5-9-13(12)21-15/h2-9,14H,1H3,(H,18,20)/t14-/m1/s1 |
InChIK : POJKHTSXXFBXNE-CQSZACIVSA-N |
CanonicalSyTyLFy : 2d86ea3393e83132 |
TotalMolweight : 361.194 |
Molweight : 361.194 |
MonoisotopicMass : 360.010954 |
CLogP : 3.7909 |
CLogS : -4.376 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 238.78 |
Relative PSA : 0.24998 |
PolarSurfaceArea : 67.85 |
Druglikeness : -1.8395 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45455 |
Molecula Flexibility : 0.30144 |
Molecular Complexity : 0.83313 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
2 Click to Load Molecule - (1,3-Benzoxazol-2-yl)(2-bromophenyl)methyl hydrogen methylcarbonimidate
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