2-(3-Methylphenyl)pyridine-4-carboxylic acid

CAS Number: 100004-94-2
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Cc1cccc(-c2nccc(C(O)=O)c2)c1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C13H11NO2
Molecular Weight
213.235
Drug-likeness
-1.5864
CAS
100004-94-2
InChI key
IAIXMJKQOKCRSW-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nccc(C(O)=O)c2)c1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100004-94-2
Molecule Name 2-(3-Methylphenyl)pyridine-4-carboxylic acid
Molecular Formula C13H11NO2
SMILES Cc1cccc(-c2nccc(C(O)=O)c2)c1
InChI InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-11(13(15)16)5-6-14-12/h2-8H,1H3,(H,15,16)
InChI Key IAIXMJKQOKCRSW-UHFFFAOYSA-N
CanonicalSyTyLFy 6e5776c8b5a9653a
TotalMolweight 213.235
Molecular Weight 213.235
MonoisotopicMass 213.078979
CLogP 2.2379
CLogS -2.956
H Acceptors 3
H Donors 1
TotalSurfaceArea 168.14
Relative PSA 0.22071
PolarSurfaceArea 50.19
Drug-likeness -1.5864
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.5625
Molecula Flexibility 0.39109
Molecular Complexity 0.67407
Fragments 1
Non HAtoms 16
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 2
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 2
Aromatic Nitrogens 1
AcidicOxygens 1

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