Molecule
ID:8336
General Information
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11/h3-6H,2,7H2,1H3
InChIKey
XXLCVIZGVFWXFL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1OCC
Isomeric Smiles
c1cc(c(cc1)CC#N)OCC
Calculated Properties
JChem
Acid pKa
13.736882
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8680797
LogD (pH = 7.4)
1.8680794
Log P
1.8680797
Molar Refractivity
47.5567
Polarizability
18.208641
Polar Surface Area
33.02
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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