Molecule

ID:42948

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-4-9(12)7-5-8(10(13)14-3)11(2)6-7/h5-6H,4H2,1-3H3
InChIKey
XFRSMPAXGYJFGB-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(n(c1)C)C(=O)OC
Isomeric Smiles
c1(n(cc(c1)C(=O)CC)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.29071
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4584675
LogD (pH = 7.4)
1.4584675
Log P
1.4584675
Molar Refractivity
52.646
Polarizability
19.83466
Polar Surface Area
48.3
Rotatable Bonds
4
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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