Molecule
ID:8425
General Information
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5H2,1-2H3
InChIKey
DBKDGRJAFWDOOJ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(OC)ccc1OC
Isomeric Smiles
c1(c(ccc(c1)OC)OC)CC#N
Calculated Properties
JChem
Acid pKa
13.359909
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3536004
LogD (pH = 7.4)
1.3535999
Log P
1.3536004
Molar Refractivity
49.2713
Polarizability
18.884907
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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