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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
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-68-5nonenonenoneC7H8S124.207-1.735
100-92-5nonenonenoneC11H17N163.2631.1672
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-83-4highnonelowC7H6O2122.123-4.1407
100-51-6highhighhighC7H8O108.14-2.2456
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-48-1nonenonenoneC6H4N2104.112-6.0498
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-28-7highlowlowC7H4N2O3164.12-21.552
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-22-1highhighnoneC10H16N2164.2510.40939
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100007-62-3nonenonehighC8H13NO139.197-8.1398
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000269-67-9nonenonenoneC13H22N4234.3460.99367
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-18-5nonenonenoneC12H18162.275-2.5088
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100011-00-5nonenonenoneC15H24O2236.354-18.044
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-73-2highnonenoneC6H8O2112.128-6.3422
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-61-8highnonenoneC7H9N107.155-0.23765
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-53-8nonehighhighC7H8S124.207-6.3177
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-54-9nonenonenoneC6H4N2104.112-6.0498