Molecule

ID:61156

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1,3,5,11H,2,4,6H2,(H,12,13)
InChIKey
PLTGFWDGFXPMCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1NCCC2
Isomeric Smiles
c1(c2NCCCc2ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1305108
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2796897
LogD (pH = 7.4)
-0.44684044
Log P
2.238064
Molar Refractivity
51.4186
Polarizability
18.518505
Polar Surface Area
49.33
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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