Molecule

ID:37605

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-5-9(7(3)12)6(2)11-10(5)8(4)13/h11H,1-4H3
InChIKey
QQDLJFDTROVUDP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1[nH]c(c(c1C)C(=O)C)C
Isomeric Smiles
c1(c(c([nH]c1C(=O)C)C)C(=O)C)C
Calculated Properties
JChem
Acid pKa
12.465394
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.80140877
LogD (pH = 7.4)
0.80140555
Log P
0.8014088
Molar Refractivity
51.6908
Polarizability
19.049107
Polar Surface Area
49.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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