3,5-Bis(benzyloxy)pyridine-2-carboxylic acid

CAS Number: 1000025-93-3
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OC(c(c(OCc1ccccc1)c1)ncc1OCc1ccccc1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C20H17NO4
Molecular Weight
335.358
Drug-likeness
-1.6731
CAS
1000025-93-3
InChI key
OEJYKWLDGWAOIF-UHFFFAOYSA-N
SMILES
OC(c(c(OCc1ccccc1)c1)ncc1OCc1ccccc1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000025-93-3
Molecule Name 3,5-Bis(benzyloxy)pyridine-2-carboxylic acid
Molecular Formula C20H17NO4
SMILES OC(c(c(OCc1ccccc1)c1)ncc1OCc1ccccc1)=O
InChI InChI=1S/C20H17NO4/c22-20(23)19-18(25-14-16-9-5-2-6-10-16)11-17(12-21-19)24-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,22,23)
InChI Key OEJYKWLDGWAOIF-UHFFFAOYSA-N
CanonicalSyTyLFy e689c2bd93a86cb3
TotalMolweight 335.358
Molecular Weight 335.358
MonoisotopicMass 335.115759
CLogP 2.894
CLogS -3.54
H Acceptors 5
H Donors 1
TotalSurfaceArea 263.16
Relative PSA 0.21702
PolarSurfaceArea 68.65
Drug-likeness -1.6731
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.6
Molecula Flexibility 0.41308
Molecular Complexity 0.74499
Fragments 1
Non HAtoms 25
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 7
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 18
Sp3Atoms 5
Symmetricatoms 4
Aromatic Nitrogens 1
AcidicOxygens 1

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