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1912 39 6 | Cheminformatics

Chemical : (2-Bromo-1H-indol-3-yl)acetic acid

Casrn : 1912-39-6

MolName : (2-Bromo-1H-indol-3-yl)acetic acid

MolecularFormula : C10H8NO2Br

Smiles : OC(Cc(c(cccc1)c1[nH]1)c1Br)=O

InChI : InChI=1S/C10H8BrNO2/c11-10-7(5-9(13)14)6-3-1-2-4-8(6)12-10/h1-4,12H,5H2,(H,13,14)

InChIK : LAADSTQETUDBPC-UHFFFAOYSA-N

CanonicalSyTyLFy : c75a478eb36da5ba

TotalMolweight : 254.083

Molweight : 254.083

MonoisotopicMass : 252.97384

CLogP : 2.0048

CLogS : -2.716

H Acceptors : 3

H Donors : 2

TotalSurfaceArea : 153.92

Relative PSA : 0.26072

PolarSurfaceArea : 53.09

Druglikeness : -2.7301

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Molecula Flexibility : 0.40215

Molecular Complexity : 0.73028

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-63-0highhighnoneC6H8N2108.144-4.3224
100-47-0highnonehighC7H5N103.124-6.0498
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-45-8nonenonehighC7H9N107.155-10.018
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-62-9lownonenoneC7H7N105.14-1.1924
1000-91-5nonenonehighC5H14OSi118.251-35.679
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-49-2nonenonenoneC7H14O114.187-9.3679
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000-44-8highhighlowC7H7Cl126.586-8.5908
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-27-6lownonenoneC8H9NO3167.163-9.2735
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100033-28-1lownonehighC6H9N7179.186-2.3035
100033-59-8nonenonenoneC8H16N2140.2290.9406
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-82-3nonenonenoneC7H8NF125.146-3.4112
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100011-01-6nonenonenoneC9H18O2158.24-2.3462
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-13-0nonenonelowC8H7NO2149.149-10.212
100-91-4nonenonehighC17H25NO3291.393.3475
100-18-5nonenonenoneC12H18162.275-2.5088
100-21-0highnonehighC8H6O4166.132-1.8442
1000284-35-4nonenonehighC16H24O4280.363-11.936
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-22-1highhighnoneC10H16N2164.2510.40939
100-44-7highhighnoneC7H7Cl126.586-2.365
1000-78-8highlownoneC11H24N2184.326-10.254
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100005-12-7nonenonelowC11H10NCl191.662.2675
100-48-1nonenonenoneC6H4N2104.112-6.0498