Chemical : 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-, potassium salt (1:2)
Casrn : 15968-02-2 |
MolName : 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-, potassium salt (1:2) |
MolecularFormula : K.K.C12H12O4 |
Smiles : CC(C)(C)c1cc(C([O-])=O)cc(C([O-])=O)c1.[K+].[K+] |
InChI : InChI=1S/C12H14O4.2K/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16;;/h4-6H,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2 |
InChIK : WSEOCKWZDYMTPH-UHFFFAOYSA-L |
CanonicalSyTyLFy : d09e5edf69a34655 |
TotalMolweight : 298.419 |
Molweight : 220.223 |
MonoisotopicMass : 220.07356 |
CLogP : -1.9403 |
CLogS : -2.802 |
H Acceptors : 4 |
TotalSurfaceArea : 171.01 |
Relative PSA : 0.31951 |
PolarSurfaceArea : 80.26 |
Druglikeness : -4.6213 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4375 |
Molecula Flexibility : 0.53911 |
Molecular Complexity : 0.68511 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 7 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
2 Click to Load Molecule - 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-, potassium salt (1:2)
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