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1000017 94 6 | Cheminformatics

Chemical : 3-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid

Casrn : 1000017-94-6

MolName : 3-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid

MolecularFormula : C8H5N2O2Cl

Smiles : OC(c(nc1n2cccc1)c2Cl)=O

InChI : InChI=1S/C8H5ClN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)

InChIK : JBQOFBOMIUELMB-UHFFFAOYSA-N

CanonicalSyTyLFy : 9b08540b96a8087c

TotalMolweight : 196.593

Molweight : 196.593

MonoisotopicMass : 196.003955

CLogP : 0.6742

CLogS : -3.433

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 136.79

Relative PSA : 0.32941

PolarSurfaceArea : 54.6

Druglikeness : 2.9136

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : 3-halo-enone

Shape Index : 0.53846

Molecula Flexibility : 0.18431

Molecular Complexity : 0.7569

Fragments : 1

Non HAtoms : 13

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100007-67-8highnonelowC5H7OClF2156.559-12.702
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100009-23-2nonenonehighC17H22226.362-9.7346
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-99-2nonenonelowC12H27Al198.328-22.009
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-30-2nonenonehighC9H16O140.225-7.4662
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-39-0highhighnoneC7H7Br171.037-7.8241
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-46-9nonenonenoneC7H9N107.155-2.0712
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-38-9nonenonehighC6H15NS133.2580.17671
1000-36-8nonenonenoneC11H25O3P236.29-27.011
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
10001-13-5nonenonehighC12H22N2O210.323.9217
100-91-4nonenonehighC17H25NO3291.393.3475
100-40-3nonenonehighC8H12108.183-9.1684
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000-78-8highlownoneC11H24N2184.326-10.254
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-86-7nonenonenoneC10H14O150.22-2.4187
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100017-22-9highhighhighC5H8O2100.117-8.1063
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-82-3nonenonenoneC7H8NF125.146-3.4112
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187