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1000025 59 1 | Cheminformatics

Chemical : 4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid

Casrn : 1000025-59-1

MolName : 4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid

MolecularFormula : C14H11O3Cl

Smiles : COc(cc(cc1)-c(cc2)ccc2Cl)c1C(O)=O

InChI : InChI=1S/C14H11ClO3/c1-18-13-8-10(4-7-12(13)14(16)17)9-2-5-11(15)6-3-9/h2-8H,1H3,(H,16,17)

InChIK : KHFHMCPDVGSFEZ-UHFFFAOYSA-N

CanonicalSyTyLFy : 276fdda66e0e28d

TotalMolweight : 262.691

Molweight : 262.691

MonoisotopicMass : 262.039672

CLogP : 3.3399

CLogS : -4.469

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 194.8

Relative PSA : 0.18552

PolarSurfaceArea : 46.53

Druglikeness : -1.449

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61111

Molecula Flexibility : 0.37047

Molecular Complexity : 0.72141

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

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
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-68-5nonenonenoneC7H8S124.207-1.735
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-38-9nonenonehighC6H15NS133.2580.17671
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-86-8nonenonenoneC7H1296.1723-10.397
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-81-2nonenonenoneC8H11N121.182-2.1005
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-57-2highlowlowC6H6OHg294.703-2.3891
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-92-5nonenonenoneC11H17N163.2631.1672
100-83-4highnonelowC7H6O2122.123-4.1407
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-75-4highhighhighC5H10N2O114.147-0.86877
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-22-1highhighnoneC10H16N2164.2510.40939
100017-22-9highhighhighC5H8O2100.117-8.1063
100-45-8nonenonehighC7H9N107.155-10.018
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-87-8nonenonenoneC7H8O3S172.204-10.732
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100005-12-7nonenonelowC11H10NCl191.662.2675
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-69-7highnonelowC7H18SSn252.996-9.6969