Molecule

ID:7493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-2-13-10-7-8(5-6-11)3-4-9(10)12/h3-4,7,12H,2,5H2,1H3
InChIKey
BGCWVBVMOUDBJE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CC#N)ccc1O
Isomeric Smiles
c1c(c(cc(c1)CC#N)OCC)O
Calculated Properties
JChem
Acid pKa
9.917373
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5644978
LogD (pH = 7.4)
1.5632055
Log P
1.5645144
Molar Refractivity
49.5376
Polarizability
18.816124
Polar Surface Area
53.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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