Molecule

ID:36183

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-4-14-10(13)8-5-9(7(3)12)11-6(8)2/h5,11H,4H2,1-3H3
InChIKey
DBHJKDODZRFMQN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc([nH]c1C)C(=O)C
Isomeric Smiles
c1(cc([nH]c1C)C(=O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.052773
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0906142
LogD (pH = 7.4)
1.0897782
Log P
1.0906248
Molar Refractivity
53.0207
Polarizability
19.838282
Polar Surface Area
59.16
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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