Chemical : 3,5-Bis(benzyloxy)pyridine-2-carboxylic acid
Casrn : 1000025-93-3 |
MolName : 3,5-Bis(benzyloxy)pyridine-2-carboxylic acid |
MolecularFormula : C20H17NO4 |
Smiles : OC(c(c(OCc1ccccc1)c1)ncc1OCc1ccccc1)=O |
InChI : InChI=1S/C20H17NO4/c22-20(23)19-18(25-14-16-9-5-2-6-10-16)11-17(12-21-19)24-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,22,23) |
InChIK : OEJYKWLDGWAOIF-UHFFFAOYSA-N |
CanonicalSyTyLFy : e689c2bd93a86cb3 |
TotalMolweight : 335.358 |
Molweight : 335.358 |
MonoisotopicMass : 335.115759 |
CLogP : 2.894 |
CLogS : -3.54 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 263.16 |
Relative PSA : 0.21702 |
PolarSurfaceArea : 68.65 |
Druglikeness : -1.6731 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.41308 |
Molecular Complexity : 0.74499 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |