Molecule

ID:86537

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
InChIKey
CAVKDMJWXRXNJH-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1c(=O)oc2c1cccc2
Isomeric Smiles
n1(c(=O)oc2ccccc12)CCC#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9686376
LogD (pH = 7.4)
0.9686376
Log P
0.9686376
Molar Refractivity
49.1434
Polarizability
18.70028
Polar Surface Area
53.33
Rotatable Bonds
2
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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