Molecule
ID:8427
General Information
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-12-9-5-3-4-8(6-7-11)10(9)13-2/h3-5H,6H2,1-2H3
InChIKey
VAOKGCHIOACZHR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1OC)OC
Isomeric Smiles
c1(c(c(ccc1)OC)OC)CC#N
Calculated Properties
JChem
Acid pKa
13.476634
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3536004
LogD (pH = 7.4)
1.3536
Log P
1.3536004
Molar Refractivity
49.2713
Polarizability
18.88733
Polar Surface Area
42.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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