Chemical : Potassium abiet-8-en-18-oate
Casrn : 93839-76-0 |
MolName : Potassium abiet-8-en-18-oate |
MolecularFormula : K.C20H31O2 |
Smiles : CC(C)C(CC1)CC(CC2)=C1C(C)(CCC1)C2C1(C)C([O-])=O.[K+] |
InChI : InChI=1S/C20H32O2.K/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h13-14,17H,5-12H2,1-4H3,(H,21,22);/q;+1/p-1 |
InChIK : VJYBVOKBJCKWGG-UHFFFAOYSA-M |
CanonicalSyTyLFy : 32b4e83b71306601 |
TotalMolweight : 342.562 |
Molweight : 303.464 |
MonoisotopicMass : 303.232405 |
CLogP : 2.4992 |
CLogS : -4.321 |
H Acceptors : 2 |
TotalSurfaceArea : 238.64 |
Relative PSA : 0.11448 |
PolarSurfaceArea : 40.13 |
Druglikeness : -4.2149 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.37034 |
Molecular Complexity : 0.88017 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 18 |
Symmetricatoms : 1 |
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 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |