Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-57-2highlowlowC6H6OHg294.703-2.3891
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-91-4nonenonehighC17H25NO3291.393.3475
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-57-3highnonelowC6H16SSn238.969-7.4261
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-07-2highhighlowC8H7O2Cl170.595-10.49
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-71-0nonenonenoneC7H9N107.155-2.2725
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-69-6nonenonenoneC7H7N105.14-4.4598
100-47-0highnonehighC7H5N103.124-6.0498
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100009-23-2nonenonehighC17H22226.362-9.7346
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100017-22-9highhighhighC5H8O2100.117-8.1063
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-28-7highlowlowC7H4N2O3164.12-21.552
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-56-1highlowlowC6H5ClHg313.149-2.3575
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000000-13-4highhighhighC21H28O12472.441-0.17986
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6