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36374 49 9 | Cheminformatics

Chemical : (2-Benzylphenyl)acetic acid

Casrn : 36374-49-9

MolName : (2-Benzylphenyl)acetic acid

MolecularFormula : C15H14O2

Smiles : OC(Cc1c(Cc2ccccc2)cccc1)=O

InChI : InChI=1S/C15H14O2/c16-15(17)11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

InChIK : YSJHDWWFQVLNMR-UHFFFAOYSA-N

CanonicalSyTyLFy : d45ee28da4479fba

TotalMolweight : 226.274

Molweight : 226.274

MonoisotopicMass : 226.09938

CLogP : 2.9587

CLogS : -3.305

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 184.64

Relative PSA : 0.14157

PolarSurfaceArea : 37.3

Druglikeness : -1.7208

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58824

Molecula Flexibility : 0.57104

Molecular Complexity : 0.64751

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-63-0highhighnoneC6H8N2108.144-4.3224
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-30-2nonenonehighC9H16O140.225-7.4662
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-38-9nonenonehighC6H15NS133.2580.17671
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-13-0nonenonelowC8H7NO2149.149-10.212
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100017-22-9highhighhighC5H8O2100.117-8.1063
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-76-5nonenonehighC7H13N111.1873.5517
100-39-0highhighnoneC7H7Br171.037-7.8241
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-69-6nonenonenoneC7H7N105.14-4.4598
100-87-8nonenonenoneC7H8O3S172.204-10.732
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100009-23-2nonenonehighC17H22226.362-9.7346
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-64-1highhighnoneC6H11NO113.159-6.4182
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-83-4highnonelowC7H6O2122.123-4.1407
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000000-13-4highhighhighC21H28O12472.441-0.17986
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-81-2nonenonenoneC8H11N121.182-2.1005
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-61-8highnonenoneC7H9N107.155-0.23765
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100007-67-8highnonelowC5H7OClF2156.559-12.702