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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
100-21-0highnonehighC8H6O4166.132-1.8442
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-66-3highnonehighC7H8O108.14-2.0846
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000-84-6nonenonehighC4H9NO87.1215-6.3779
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-28-7highlowlowC7H4N2O3164.12-21.552
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-56-1highlowlowC6H5ClHg313.149-2.3575
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100010-99-9nonenonenoneC11H24O2188.31-23.185
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-75-4highhighhighC5H10N2O114.147-0.86877
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-91-4nonenonehighC17H25NO3291.393.3475
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
10001-13-5nonenonehighC12H22N2O210.323.9217
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100005-12-7nonenonelowC11H10NCl191.662.2675
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000-91-5nonenonehighC5H14OSi118.251-35.679
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-39-2highhighlowC13H20N2O2S268.381.9315
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-41-4highhighhighC8H10106.167-2.68
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-65-2highnonenoneC6H7NO109.128-1.548