Chemical : Benzoic acid, 3-hydroxy-, dipotassium salt
Casrn : 51576-23-9 |
MolName : Benzoic acid, 3-hydroxy-, dipotassium salt |
MolecularFormula : K.K.C7H4O3 |
Smiles : [O-]C(c1cc([O-])ccc1)=O.[K+].[K+] |
InChI : InChI=1S/C7H6O3.2K/c8-6-3-1-2-5(4-6)7(9)10;;/h1-4,8H,(H,9,10);;/q;2*+1/p-2 |
InChIK : WRNFQPCCUSSICH-UHFFFAOYSA-L |
CanonicalSyTyLFy : 57ade3440ef39de0 |
TotalMolweight : 214.302 |
Molweight : 136.106 |
MonoisotopicMass : 136.016045 |
CLogP : -2.855 |
CLogS : -1.333 |
H Acceptors : 3 |
TotalSurfaceArea : 106.07 |
Relative PSA : 0.39219 |
PolarSurfaceArea : 63.19 |
Druglikeness : -1.5015 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.36305 |
Molecular Complexity : 0.61821 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |