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

CAS Number: 1000017-94-6
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OC(c(nc1n2cccc1)c2Cl)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C8H5N2O2Cl
Molecular Weight
196.593
Drug-likeness
2.9136
CAS
1000017-94-6
InChI key
JBQOFBOMIUELMB-UHFFFAOYSA-N
SMILES
OC(c(nc1n2cccc1)c2Cl)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000017-94-6
Molecule Name 3-Chloroimidazo[1,2-a]pyridine-2-carboxylic acid
Molecular Formula 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)
InChI Key JBQOFBOMIUELMB-UHFFFAOYSA-N
CanonicalSyTyLFy 9b08540b96a8087c
TotalMolweight 196.593
Molecular Weight 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
Drug-likeness 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

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