Molecule

ID:64942

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c10-8-4-3-7-6(8)2-1-5-9-7/h1-2,5H,3-4H2
InChIKey
LMEREVKJVWUGJI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c1cccn2
Isomeric Smiles
c1cnc2c(c1)C(=O)CC2
Calculated Properties
JChem
Acid pKa
14.7463255
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.49030173
LogD (pH = 7.4)
0.492768
Log P
0.49279955
Molar Refractivity
37.145
Polarizability
14.274547
Polar Surface Area
29.96
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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