Molecule

ID:6716

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-8-3-4-9(5-6-11)7-10(8)12-2/h3-4,7H,5H2,1-2H3
InChIKey
KRGXHARSWLJCGO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)OC)C
Isomeric Smiles
c1(ccc(cc1OC)CC#N)C
Calculated Properties
JChem
Acid pKa
14.158973
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.024693
LogD (pH = 7.4)
2.024693
Log P
2.024693
Molar Refractivity
47.8493
Polarizability
18.131393
Polar Surface Area
33.02
Rotatable Bonds
2
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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