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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
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-57-3highnonelowC6H16SSn238.969-7.4261
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-87-9nonenonenoneC7H1296.1723-2.6557
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-27-6lownonenoneC8H9NO3167.163-9.2735
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000284-35-4nonenonehighC16H24O4280.363-11.936
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-53-8nonehighhighC7H8S124.207-6.3177
100-21-0highnonehighC8H6O4166.132-1.8442
100-13-0nonenonelowC8H7NO2149.149-10.212
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-66-3highnonehighC7H8O108.14-2.0846
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100020-95-9highnonelowC12H17OCl212.719-11.962
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-70-9nonenonenoneC6H4N2104.112-6.0498
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-86-7nonenonenoneC10H14O150.22-2.4187
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-49-2nonenonenoneC7H14O114.187-9.3679
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-63-0highhighnoneC6H8N2108.144-4.3224
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
10001-30-6nonenonenoneC17H14O4282.294-0.8408