Molecule

ID:118576

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKey
OESOLVOZJGIVMY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1CCNC2=O
Isomeric Smiles
C1(=O)c2c(c(OC)ccc2)CCN1
Calculated Properties
JChem
Acid pKa
14.372425
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9297793
LogD (pH = 7.4)
0.92977935
Log P
0.9297794
Molar Refractivity
49.8059
Polarizability
18.634329
Polar Surface Area
38.33
Rotatable Bonds
1
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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