Chemical : (1,1'-Biphenyl)-ar,ar'-disulfonic acid, compd. with 1-(3-(diethylamino)propyl)-1H-pyrrole-2,5-dione
Casrn : 39723-65-4 |
MolName : (1,1'-Biphenyl)-ar,ar'-disulfonic acid, compd. with 1-(3-(diethylamino)propyl)-1H-pyrrole-2,5-dione |
MolecularFormula : C12H10O6S2.C11H18N2O2 |
Smiles : CCN(CC)CCCN(C(C=C1)=O)C1=O.OS(c(cccc1-c2ccccc2)c1S(O)(=O)=O)(=O)=O |
InChI : InChI=1S/C12H10O6S2.C11H18N2O2/c13-19(14,15)11-8-4-7-10(12(11)20(16,17)18)9-5-2-1-3-6-9;1-3-12(4-2)8-5-9-13-10(14)6-7-11(13)15/h1-8H,(H,13,14,15)(H,16,17,18);6-7H,3-5,8-9H2,1-2H3 |
InChIK : VYXKBXOFVFUASS-UHFFFAOYSA-N |
CanonicalSyTyLFy : c4bbc6039c371d56 |
TotalMolweight : 524.613 |
Molweight : 314.337 |
MonoisotopicMass : 313.99188 |
CLogP : -1.1398 |
CLogS : -0.914 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 202.88 |
Relative PSA : 0.41088 |
PolarSurfaceArea : 125.5 |
Druglikeness : -2.7505 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.46428 |
Molecular Complexity : 0.83016 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
2 Click to Load Molecule - (1,1'-Biphenyl)-ar,ar'-disulfonic acid, compd. with 1-(3-(diethylamino)propyl)-1H-pyrrole-2,5-dione
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