Chemical : (1,1'-Biphenyl)-4-carboxylic acid, 2-((1-phenyl-1H-tetrazol-5-yl)thio)ethyl ester
Casrn : 133506-49-7 |
MolName : (1,1'-Biphenyl)-4-carboxylic acid, 2-((1-phenyl-1H-tetrazol-5-yl)thio)ethyl ester |
MolecularFormula : C22H18N4O2S |
Smiles : O=C(c(cc1)ccc1-c1ccccc1)OCCSc1nnnn1-c1ccccc1 |
InChI : InChI=1S/C22H18N4O2S/c27-21(19-13-11-18(12-14-19)17-7-3-1-4-8-17)28-15-16-29-22-23-24-25-26(22)20-9-5-2-6-10-20/h1-14H,15-16H2 |
InChIK : JHJOAMRKEOTZER-UHFFFAOYSA-N |
CanonicalSyTyLFy : d8a1f9431c3ea836 |
TotalMolweight : 402.477 |
Molweight : 402.477 |
MonoisotopicMass : 402.115046 |
CLogP : 4.4354 |
CLogS : -5.923 |
H Acceptors : 6 |
TotalSurfaceArea : 310.78 |
Relative PSA : 0.25841 |
PolarSurfaceArea : 95.2 |
Druglikeness : 0.026393 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65517 |
Molecula Flexibility : 0.47284 |
Molecular Complexity : 0.73536 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 4 |
Symmetricatoms : 6 |
Aromatic Nitrogens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
2 Click to Load Molecule - (1,1'-Biphenyl)-4-carboxylic acid, 2-((1-phenyl-1H-tetrazol-5-yl)thio)ethyl ester
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