Molecule

ID:30765

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-6(2)11-7(3)5-9(8(11)4)10(12)13/h5-6H,1-4H3,(H,12,13)
InChIKey
UUWRKNQFRGKDGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)C(C)C)C
Isomeric Smiles
c1(c(n(c(c1)C)C(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3908603
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.010583241
LogD (pH = 7.4)
-1.2983131
Log P
2.1068945
Molar Refractivity
52.4365
Polarizability
19.344568
Polar Surface Area
42.23
Rotatable Bonds
2
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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