Molecule

ID:71680

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-11(8-10(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKey
OZKZHAPLKMRAQT-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1)CC(=O)O
Isomeric Smiles
c1cccc(c1)CN(C)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.8303376
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3354441
LogD (pH = 7.4)
-1.3386803
Log P
-1.3354831
Molar Refractivity
50.6853
Polarizability
19.725965
Polar Surface Area
40.54
Rotatable Bonds
4
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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