3,5-Bis(benzyloxy)pyridine-2-carbonitrile

CAS Number: 1000025-92-2
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N#Cc(ncc(OCc1ccccc1)c1)c1OCc1ccccc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C20H16N2O2
Molecular Weight
316.359
Drug-likeness
-6.3825
CAS
1000025-92-2
InChI key
QBEIDMMMZMELLF-UHFFFAOYSA-N
SMILES
N#Cc(ncc(OCc1ccccc1)c1)c1OCc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000025-92-2
Molecule Name 3,5-Bis(benzyloxy)pyridine-2-carbonitrile
Molecular Formula C20H16N2O2
SMILES N#Cc(ncc(OCc1ccccc1)c1)c1OCc1ccccc1
InChI InChI=1S/C20H16N2O2/c21-12-19-20(24-15-17-9-5-2-6-10-17)11-18(13-22-19)23-14-16-7-3-1-4-8-16/h1-11,13H,14-15H2
InChI Key QBEIDMMMZMELLF-UHFFFAOYSA-N
CanonicalSyTyLFy 48fef5504d722829
TotalMolweight 316.359
Molecular Weight 316.359
MonoisotopicMass 316.121178
CLogP 3.2445
CLogS -4.3
H Acceptors 4
TotalSurfaceArea 260.77
Relative PSA 0.17076
PolarSurfaceArea 55.14
Drug-likeness -6.3825
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.625
Molecula Flexibility 0.39362
Molecular Complexity 0.69754
Fragments 1
Non HAtoms 24
NonCHAtoms 4
Electronegative Atoms 4
Rotatable Bond 6
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 18
Sp3Atoms 4
Symmetricatoms 4
Aromatic Nitrogens 1

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