Chemical : PUBCHEM_54609806
Casrn : 3698-87-1 |
MolName : PUBCHEM_54609806 |
MolecularFormula : K.C7H12O7 |
Smiles : COC(C(C(C1O)O)O)OC1C(O)=O.[K+] |
InChI : InChI=1S/C7H12O7.K/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12;/h2-5,7-10H,1H3,(H,11,12);/q;+1 |
InChIK : DVSWSYLRNRUCJS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5025a4a22c79b5e1 |
TotalMolweight : 247.263 |
Molweight : 208.165 |
MonoisotopicMass : 208.058305 |
CLogP : -2.5425 |
CLogS : 0.141 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 137.91 |
Relative PSA : 0.61953 |
PolarSurfaceArea : 116.45 |
Druglikeness : -3.4657 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.52508 |
Molecular Complexity : 0.75402 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |