Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

1000025 92 2 | Cheminformatics

Chemical : 3,5-Bis(benzyloxy)pyridine-2-carbonitrile

Casrn : 1000025-92-2

MolName : 3,5-Bis(benzyloxy)pyridine-2-carbonitrile

MolecularFormula : C20H16N2O2

Smiles : N#Cc(ncc(OCc1ccccc1)c1)c1OCc1ccccc1

InChI : InChI=1S/C20H16N2O2/c21-12-19-20(24-15-17-9-5-2-6-10-17)11-18(13-22-19)23-14-16-7-3-1-4-8-16/h1-11,13H,14-15H2

InChIK : QBEIDMMMZMELLF-UHFFFAOYSA-N

CanonicalSyTyLFy : 48fef5504d722829

TotalMolweight : 316.359

Molweight : 316.359

MonoisotopicMass : 316.121178

CLogP : 3.2445

CLogS : -4.3

H Acceptors : 4

TotalSurfaceArea : 260.77

Relative PSA : 0.17076

PolarSurfaceArea : 55.14

Druglikeness : -6.3825

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.625

Molecula Flexibility : 0.39362

Molecular Complexity : 0.69754

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 4

Symmetricatoms : 4

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-57-2highlowlowC6H6OHg294.703-2.3891
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-51-6highhighhighC7H8O108.14-2.2456
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-81-2nonenonenoneC8H11N121.182-2.1005
100017-22-9highhighhighC5H8O2100.117-8.1063
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100020-94-8highnonelowC12H17OCl212.719-11.962
100-86-7nonenonenoneC10H14O150.22-2.4187
100-53-8nonehighhighC7H8S124.207-6.3177
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100012-67-7highhighhighC12H12O5236.222-19.846
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-69-6nonenonenoneC7H7N105.14-4.4598
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-61-8highnonenoneC7H9N107.155-0.23765
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
10002-97-8nonenonenoneC18H30O2278.4340.24997
100007-62-3nonenonehighC8H13NO139.197-8.1398
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100009-23-2nonenonehighC17H22226.362-9.7346
100-28-7highlowlowC7H4N2O3164.12-21.552
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
10003-67-5nonenonenoneC33H62O6554.849-22.973
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100005-12-7nonenonelowC11H10NCl191.662.2675
100-39-0highhighnoneC7H7Br171.037-7.8241
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-13-0nonenonelowC8H7NO2149.149-10.212
10-00-4nonenonenoneC28H34O8498.57-4.8409
100020-95-9highnonelowC12H17OCl212.719-11.962
100-64-1highhighnoneC6H11NO113.159-6.4182
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100004-94-2nonenonenoneC13H11NO2213.235-1.5864