Chemical : (2-Bromo-5-cyanophenyl)methylene diacetate
Casrn : 89003-94-1 |
MolName : (2-Bromo-5-cyanophenyl)methylene diacetate |
MolecularFormula : C12H10NO4Br |
Smiles : CC(OC(c(cc(cc1)C#N)c1Br)OC(C)=O)=O |
InChI : InChI=1S/C12H10BrNO4/c1-7(15)17-12(18-8(2)16)10-5-9(6-14)3-4-11(10)13/h3-5,12H,1-2H3 |
InChIK : QKWAJJYCDCOYPQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 652aa99a70c7eac8 |
TotalMolweight : 312.118 |
Molweight : 312.118 |
MonoisotopicMass : 310.97932 |
CLogP : 2.4851 |
CLogS : -3.608 |
H Acceptors : 5 |
TotalSurfaceArea : 206.12 |
Relative PSA : 0.28935 |
PolarSurfaceArea : 76.39 |
Druglikeness : -8.0303 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.3954 |
Molecular Complexity : 0.68393 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |