Chemical : 2-(3,6-Dihydroxyxanthen-9-yl)benzoic acid, potassium salt
Casrn : 71646-96-3 |
MolName : 2-(3,6-Dihydroxyxanthen-9-yl)benzoic acid, potassium salt |
MolecularFormula : K.C20H13O5 |
Smiles : [O-]C(c1c(C2c(ccc(O)c3)c3Oc3c2ccc(O)c3)cccc1)=O.[K+] |
InChI : InChI=1S/C20H14O5.K/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,19,21-22H,(H,23,24);/q;+1/p-1 |
InChIK : DATRKGPIFCZHSN-UHFFFAOYSA-M |
CanonicalSyTyLFy : 50d3bc4810ce1194 |
TotalMolweight : 372.416 |
Molweight : 333.318 |
MonoisotopicMass : 333.0763 |
CLogP : 1.3852 |
CLogS : -4.492 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 239.76 |
Relative PSA : 0.26493 |
PolarSurfaceArea : 89.82 |
Druglikeness : -1.0485 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.2191 |
Molecular Complexity : 0.8512 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 7 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |