Molecule

ID:35917

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey
GORGZFRGYDIRJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1C)N
Isomeric Smiles
C(C(c1c(C)cccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1494823
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8907741
LogD (pH = 7.4)
-0.8766708
Log P
-0.87613684
Molar Refractivity
50.0268
Polarizability
19.648624
Polar Surface Area
63.32
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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