Molecule

ID:79449

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6H,2,7H2,1H3
InChIKey
VYOPNUZYNSNYRA-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)C#N
Isomeric Smiles
N#Cc1ccc(cc1)OCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.551001
LogD (pH = 7.4)
2.551001
Log P
2.551001
Molar Refractivity
47.5154
Polarizability
18.360327
Polar Surface Area
33.02
Rotatable Bonds
3
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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