4-Pyridinecarbonitrile

CAS Number: 100-48-1
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N#Cc1ccncc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C6H4N2
Molecular Weight
104.112
Drug-likeness
-6.0498
CAS
100-48-1
InChI key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
SMILES
N#Cc1ccncc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-48-1
Molecule Name 4-Pyridinecarbonitrile
Molecular Formula C6H4N2
SMILES N#Cc1ccncc1
InChI InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
InChI Key GPHQHTOMRSGBNZ-UHFFFAOYSA-N
CanonicalSyTyLFy ec38443a9e4e41c2
TotalMolweight 104.112
Molecular Weight 104.112
MonoisotopicMass 104.037448
CLogP 0.4943
CLogS -1.594
H Acceptors 2
TotalSurfaceArea 93.73
Relative PSA 0.26171
PolarSurfaceArea 36.68
Drug-likeness -6.0498
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.75
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 2
Electronegative Atoms 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Symmetricatoms 2
Aromatic Nitrogens 1

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