Molecule

ID:80762

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
InChIKey
VOOZJPFNBFNPEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)C1CC1)C
Isomeric Smiles
n1(C2CC2)c(c(cc1C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3908143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29727903
LogD (pH = 7.4)
-1.606143
Log P
1.7990761
Molar Refractivity
50.4803
Polarizability
18.624666
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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