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1000025 93 3 | Cheminformatics

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
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-40-3nonenonehighC8H12108.183-9.1684
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-44-7highhighnoneC7H7Cl126.586-2.365
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
10001-13-5nonenonehighC12H22N2O210.323.9217
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-66-3highnonehighC7H8O108.14-2.0846
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-63-0highhighnoneC6H8N2108.144-4.3224
100-62-9lownonenoneC7H7N105.14-1.1924
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-28-7highlowlowC7H4N2O3164.12-21.552
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-49-2nonenonenoneC7H14O114.187-9.3679
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-71-0nonenonenoneC7H9N107.155-2.2725
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-61-8highnonenoneC7H9N107.155-0.23765
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-09-4nonenonenoneC8H8O3152.149-1.597
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-89-0nonenonelowC18H36O6B2370.1-16.157
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216