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1000018 13 2 | Cheminformatics

Chemical : Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate

Casrn : 1000018-13-2

MolName : Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate

MolecularFormula : C11H14NO2Br

Smiles : CC(C)c(cc(c(C(OC)=O)c1)N)c1Br

InChI : InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3

InChIK : DXRFEGRLPOBRKX-UHFFFAOYSA-N

CanonicalSyTyLFy : 50678e76a60b9ca5

TotalMolweight : 272.141

Molweight : 272.141

MonoisotopicMass : 271.02079

CLogP : 2.8075

CLogS : -3.538

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 177.44

Relative PSA : 0.2159

PolarSurfaceArea : 52.32

Druglikeness : -5.4951

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Molecula Flexibility : 0.26951

Molecular Complexity : 0.72413

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Symmetricatoms : 1

Amines : 1

Aromatic Amines : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-99-2nonenonelowC12H27Al198.328-22.009
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-41-4highhighhighC8H10106.167-2.68
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-28-7highlowlowC7H4N2O3164.12-21.552
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-38-9nonenonehighC6H15NS133.2580.17671
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-50-5nonenonehighC7H10O110.155-9.6048
100-09-4nonenonenoneC8H8O3152.149-1.597
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-39-0highhighnoneC7H7Br171.037-7.8241
100-06-1nonenonenoneC9H10O2150.176-1.6836
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-21-0highnonehighC8H6O4166.132-1.8442
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-83-4highnonelowC7H6O2122.123-4.1407
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-27-6lownonenoneC8H9NO3167.163-9.2735
100009-23-2nonenonehighC17H22226.362-9.7346
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100020-94-8highnonelowC12H17OCl212.719-11.962
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-64-1highhighnoneC6H11NO113.159-6.4182
100-75-4highhighhighC5H10N2O114.147-0.86877
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-74-3highnonehighC6H13NO115.1753.7593
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529