N-Methyleneaniline

CAS Number: 100-62-9
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C=Nc1ccccc1
Molecule Information
Mutagenic: low Tumorigenic: none Irritant: none
Formula
C7H7N
Molecular Weight
105.14
Drug-likeness
-1.1924
CAS
100-62-9
InChI key
VULHYRAYXYTONQ-UHFFFAOYSA-N
SMILES
C=Nc1ccccc1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
low
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-62-9
Molecule Name N-Methyleneaniline
Molecular Formula C7H7N
SMILES C=Nc1ccccc1
InChI InChI=1S/C7H7N/c1-8-7-5-3-2-4-6-7/h2-6H,1H2
InChI Key VULHYRAYXYTONQ-UHFFFAOYSA-N
CanonicalSyTyLFy 9962353a4fc71ac8
TotalMolweight 105.14
Molecular Weight 105.14
MonoisotopicMass 105.057849
CLogP 1.2571
CLogS -1.798
H Acceptors 1
TotalSurfaceArea 96.06
Relative PSA 0.11982
PolarSurfaceArea 12.36
Drug-likeness -1.1924
Mutagenic low
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.75
Molecula Flexibility 0.38755
Molecular Complexity 0.54931
Fragments 1
Non HAtoms 8
NonCHAtoms 1
Electronegative Atoms 1
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Symmetricatoms 2

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