Molecule

ID:57640

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-9-5-2-1-4-8(9)11-7-3-6-10(11)13/h1-2,4-5,12H,3,6-7H2
InChIKey
OSQBCSHERZVUGW-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1ccccc1O
Isomeric Smiles
c1ccc(c(c1)N1C(=O)CCC1)O
Calculated Properties
JChem
Acid pKa
8.721429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.99820083
LogD (pH = 7.4)
0.9783568
Log P
0.9984599
Molar Refractivity
48.9131
Polarizability
18.769539
Polar Surface Area
40.54
Rotatable Bonds
1
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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