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

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
100-96-9highnonenoneC7H10N2O138.169-1.7412
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-30-2nonenonehighC9H16O140.225-7.4662
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000-86-8nonenonenoneC7H1296.1723-10.397
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100005-12-7nonenonelowC11H10NCl191.662.2675
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-76-5nonenonehighC7H13N111.1873.5517
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-74-3highnonehighC6H13NO115.1753.7593
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100012-67-7highhighhighC12H12O5236.222-19.846
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-91-5nonenonehighC5H14OSi118.251-35.679
100017-22-9highhighhighC5H8O2100.117-8.1063
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-07-2highhighlowC8H7O2Cl170.595-10.49
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100009-23-2nonenonehighC17H22226.362-9.7346
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-06-1nonenonenoneC9H10O2150.176-1.6836
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-29-8nonenonenoneC8H9NO3167.163-8.928
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-18-5nonenonenoneC12H18162.275-2.5088
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-09-4nonenonenoneC8H8O3152.149-1.597
100-92-5nonenonenoneC11H17N163.2631.1672