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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
1000-86-8nonenonenoneC7H1296.1723-10.397
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-83-4highnonelowC7H6O2122.123-4.1407
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-69-6nonenonenoneC7H7N105.14-4.4598
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-13-0nonenonelowC8H7NO2149.149-10.212
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-46-9nonenonenoneC7H9N107.155-2.0712
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-18-5nonenonenoneC12H18162.275-2.5088
100-81-2nonenonenoneC8H11N121.182-2.1005
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10001-13-5nonenonehighC12H22N2O210.323.9217
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100033-28-1lownonehighC6H9N7179.186-2.3035
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-22-1highhighnoneC10H16N2164.2510.40939
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000-87-9nonenonenoneC7H1296.1723-2.6557
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136