2,5-Pyridinedicarboxylic acid

CAS Number: 100-26-5
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OC(c(cc1)cnc1C(O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C7H5NO4
Molecular Weight
167.12
Drug-likeness
-1.5746
CAS
100-26-5
InChI key
LVPMIMZXDYBCDF-UHFFFAOYSA-N
SMILES
OC(c(cc1)cnc1C(O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-26-5
Molecule Name 2,5-Pyridinedicarboxylic acid
Molecular Formula C7H5NO4
SMILES OC(c(cc1)cnc1C(O)=O)=O
InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
InChI Key LVPMIMZXDYBCDF-UHFFFAOYSA-N
CanonicalSyTyLFy 199006080f0754cf
TotalMolweight 167.12
Molecular Weight 167.12
MonoisotopicMass 167.021859
CLogP -0.3171
CLogS -0.871
H Acceptors 5
H Donors 2
TotalSurfaceArea 120.22
Relative PSA 0.52612
PolarSurfaceArea 87.49
Drug-likeness -1.5746
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecula Flexibility 0.39911
Molecular Complexity 0.66172
Fragments 1
Non HAtoms 12
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Aromatic Nitrogens 1
AcidicOxygens 2

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